5R8

[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanamine

Created:2015-11-16
Last modified:  2016-01-05

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Chemical Details

Formal Charge0
Atom Count40
Chiral Atom Count0
Bond Count41
Aromatic Bond Count6
2D diagram of 5R8

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Chemical Component Summary

Name[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanamine
Systematic Name (OpenEye OEToolkits)[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanamine
FormulaC14 H23 N3
Molecular Weight233.353
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CN1CCCN(CC1)Cc2ccc(CN)cc2
SMILESOpenEye OEToolkits2.0.4CN1CCCN(CC1)Cc2ccc(cc2)CN
Canonical SMILESCACTVS3.385 CN1CCCN(CC1)Cc2ccc(CN)cc2
Canonical SMILESOpenEye OEToolkits2.0.4 CN1CCCN(CC1)Cc2ccc(cc2)CN
InChIInChI1.03 InChI=1S/C14H23N3/c1-16-7-2-8-17(10-9-16)12-14-5-3-13(11-15)4-6-14/h3-6H,2,7-12,15H2,1H3
InChIKeyInChI1.03 AQLZGQUKWNQYPH-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 18525875
ChEMBL CHEMBL3763993