4-[[(3-aminocyclohexyl)amino]methyl]benzonitrile

C14H19N3 — CID 79459349

IUPAC4-[[(3-aminocyclohexyl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNC2CCCC(N)C2)cc1
InChIInChI=1S/C14H19N3/c15-9-11-4-6-12(7-5-11)10-17-14-3-1-2-13(16)8-14/h4-7,13-14,17H,1-3,8,10,16H2
InChIKeyJEBUMRPJSJMZDN-UHFFFAOYSA-N
MW229.33 g/mol
LogP1.92
Rot. Bonds3

About 4-[[(3-aminocyclohexyl)amino]methyl]benzonitrile

4-[[(3-aminocyclohexyl)amino]methyl]benzonitrile (PubChem CID 79459349) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 4-[[(3-aminocyclohexyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(3-aminocyclohexyl)amino]methyl]benzonitrile
PubChem CID79459349
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name4-[[(3-aminocyclohexyl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNC2CCCC(N)C2)cc1
InChIInChI=1S/C14H19N3/c15-9-11-4-6-12(7-5-11)10-17-14-3-1-2-13(16)8-14/h4-7,13-14,17H,1-3,8,10,16H2
InChIKeyJEBUMRPJSJMZDN-UHFFFAOYSA-N
XLogP1.92
TPSA61.84 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 ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[3-(hydroxymethyl)cyclohexyl]amino]methyl]benzonitrile
CID 112753314
4-[[(3-aminocyclohexyl)amino]methyl]phenol
CID 114331392
1-N-[(4-ethylphenyl)methyl]cyclohexane-1,3-diamine
CID 106899393
4-[[(3-ethylcyclopentyl)amino]methyl]benzonitrile
CID 64501740
4-[(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)methyl]benzonitrile
CID 60678085
4-[[(3-methylcyclopentyl)amino]methyl]benzonitrile
CID 64501741
4-[[(1-methylazepan-4-yl)amino]methyl]benzonitrile
CID 65070687
4-[[(1,1-dioxothian-3-yl)amino]methyl]benzonitrile
CID 63924600
4-[[[(3S)-pyrrolidin-3-yl]amino]methyl]benzonitrile
CID 86331368
4-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]benzonitrile
CID 79032302
1-N-[(3,4-dimethoxyphenyl)methyl]cyclohexane-1,3-diamine
CID 79458725
4-[[(1-cyclopropylpiperidin-4-yl)amino]methyl]benzonitrile
CID 43747011

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-aminocyclohexyl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[(3-aminocyclohexyl)amino]methyl]benzonitrile (CID 79459349) is 4-[[(3-aminocyclohexyl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(3-aminocyclohexyl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[(3-aminocyclohexyl)amino]methyl]benzonitrile is N#Cc1ccc(CNC2CCCC(N)C2)cc1.
What is the InChIKey of 4-[[(3-aminocyclohexyl)amino]methyl]benzonitrile?
The InChIKey is JEBUMRPJSJMZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c15-9-11-4-6-12(7-5-11)10-17-14-3-1-2-13(16)8-14/h4-7,13-14,17H,1-3,8,10,16H2.
What are the key properties of 4-[[(3-aminocyclohexyl)amino]methyl]benzonitrile?
4-[[(3-aminocyclohexyl)amino]methyl]benzonitrile has a molecular weight of 229.33 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-aminocyclohexyl)amino]methyl]benzonitrile is sourced from PubChem (CID 79459349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).