3-[(azepan-4-ylamino)methyl]benzonitrile

C14H19N3 — CID 103981588

IUPAC3-[(azepan-4-ylamino)methyl]benzonitrile
SMILESN#Cc1cccc(CNC2CCCNCC2)c1
InChIInChI=1S/C14H19N3/c15-10-12-3-1-4-13(9-12)11-17-14-5-2-7-16-8-6-14/h1,3-4,9,14,16-17H,2,5-8,11H2
InChIKeyRFGHDILMTLQARQ-UHFFFAOYSA-N
MW229.33 g/mol
LogP1.79
Rot. Bonds3

About 3-[(azepan-4-ylamino)methyl]benzonitrile

3-[(azepan-4-ylamino)methyl]benzonitrile (PubChem CID 103981588) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 3-[(azepan-4-ylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(azepan-4-ylamino)methyl]benzonitrile
PubChem CID103981588
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name3-[(azepan-4-ylamino)methyl]benzonitrile
SMILESN#Cc1cccc(CNC2CCCNCC2)c1
InChIInChI=1S/C14H19N3/c15-10-12-3-1-4-13(9-12)11-17-14-5-2-7-16-8-6-14/h1,3-4,9,14,16-17H,2,5-8,11H2
InChIKeyRFGHDILMTLQARQ-UHFFFAOYSA-N
XLogP1.79
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromophenyl)methyl]azepan-4-amine
CID 103981810
3-[(spiro[4.5]decan-8-ylamino)methyl]benzonitrile
CID 114817461
3-[[(4-methoxycyclohexyl)amino]methyl]benzonitrile
CID 113414372
3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]benzonitrile
CID 28716590
3-[[[4-(cyanomethyl)cyclohexyl]amino]methyl]benzonitrile;propane
CID 145394544
N-[(3,4-difluorophenyl)methyl]azepan-4-amine
CID 103981875
3-[[(2-hydroxycyclohexyl)amino]methyl]benzonitrile
CID 55024109
3-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]benzonitrile
CID 93355798
3-[[(2,3-dimethylcyclopentyl)amino]methyl]benzonitrile
CID 64908206
3-(azepan-4-yl)benzonitrile
CID 141182585
N-[(3-piperidin-3-ylphenyl)methyl]cyclopropanamine
CID 116988705
N-[(3-cyanophenyl)methyl]-2-piperidin-3-ylacetamide
CID 62676322

Frequently Asked Questions

What is the IUPAC name of 3-[(azepan-4-ylamino)methyl]benzonitrile?
The IUPAC name of 3-[(azepan-4-ylamino)methyl]benzonitrile (CID 103981588) is 3-[(azepan-4-ylamino)methyl]benzonitrile.
What is the SMILES notation for 3-[(azepan-4-ylamino)methyl]benzonitrile?
The canonical SMILES for 3-[(azepan-4-ylamino)methyl]benzonitrile is N#Cc1cccc(CNC2CCCNCC2)c1.
What is the InChIKey of 3-[(azepan-4-ylamino)methyl]benzonitrile?
The InChIKey is RFGHDILMTLQARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c15-10-12-3-1-4-13(9-12)11-17-14-5-2-7-16-8-6-14/h1,3-4,9,14,16-17H,2,5-8,11H2.
What are the key properties of 3-[(azepan-4-ylamino)methyl]benzonitrile?
3-[(azepan-4-ylamino)methyl]benzonitrile has a molecular weight of 229.33 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(azepan-4-ylamino)methyl]benzonitrile is sourced from PubChem (CID 103981588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).