812

N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline

Created:	2009-01-20
Last modified:	2011-06-04

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1 entries where 812 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	1
Bond Count	45
Aromatic Bond Count	12

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Chemical Component Summary
Name	N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline
Systematic Name (OpenEye OEToolkits)	N-(phenylmethyl)-4-[[(2R)-pyrrolidin-2-yl]methoxy]aniline
Formula	C₁₈ H₂₂ N₂ O
Molecular Weight	282.38
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O(c2ccc(NCc1ccccc1)cc2)CC3NCCC3
SMILES	CACTVS	3.341	C1CN[CH](C1)COc2ccc(NCc3ccccc3)cc2
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CNc2ccc(cc2)OCC3CCCN3
Canonical SMILES	CACTVS	3.341	C1CN[C@H](C1)COc2ccc(NCc3ccccc3)cc2
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CNc2ccc(cc2)OC[C@H]3CCCN3
InChI	InChI	1.03	InChI=1S/C18H22N2O/c1-2-5-15(6-3-1)13-20-16-8-10-18(11-9-16)21-14-17-7-4-12-19-17/h1-3,5-6,8-11,17,19-20H,4,7,12-14H2/t17-/m1/s1
InChIKey	InChI	1.03	HITMFLNAOQIZSN-QGZVFWFLSA-N

Drug Info: DrugBank

DrugBank ID	DB07260
Name	N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline
Groups	experimental
Synonyms	N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Leukotriene A-4 hydrolase	MPEIVDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNL...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682