4-[[[3-(hydroxymethyl)cyclohexyl]amino]methyl]benzonitrile

C15H20N2O — CID 112753314

IUPAC4-[[[3-(hydroxymethyl)cyclohexyl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNC2CCCC(CO)C2)cc1
InChIInChI=1S/C15H20N2O/c16-9-12-4-6-13(7-5-12)10-17-15-3-1-2-14(8-15)11-18/h4-7,14-15,17-18H,1-3,8,10-11H2
InChIKeyKPAAYCUAYZNBDT-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.20
Rot. Bonds4

About 4-[[[3-(hydroxymethyl)cyclohexyl]amino]methyl]benzonitrile

4-[[[3-(hydroxymethyl)cyclohexyl]amino]methyl]benzonitrile (PubChem CID 112753314) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 4-[[[3-(hydroxymethyl)cyclohexyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[3-(hydroxymethyl)cyclohexyl]amino]methyl]benzonitrile
PubChem CID112753314
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name4-[[[3-(hydroxymethyl)cyclohexyl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNC2CCCC(CO)C2)cc1
InChIInChI=1S/C15H20N2O/c16-9-12-4-6-13(7-5-12)10-17-15-3-1-2-14(8-15)11-18/h4-7,14-15,17-18H,1-3,8,10-11H2
InChIKeyKPAAYCUAYZNBDT-UHFFFAOYSA-N
XLogP2.20
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(3-aminocyclohexyl)amino]methyl]benzonitrile
CID 79459349
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-[[(3-aminocyclohexyl)amino]methyl]phenol
CID 114331392
4-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]benzonitrile
CID 79032302
4-[[(3-ethylcyclohexyl)amino]methyl]-3-methylbenzonitrile
CID 114480408
4-[2-[(3-ethylcyclohexyl)amino]-1-hydroxyethyl]benzonitrile
CID 64741066
4-[[(1-cyclopropylpiperidin-4-yl)amino]methyl]benzonitrile
CID 43747011

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(hydroxymethyl)cyclohexyl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[3-(hydroxymethyl)cyclohexyl]amino]methyl]benzonitrile (CID 112753314) is 4-[[[3-(hydroxymethyl)cyclohexyl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[3-(hydroxymethyl)cyclohexyl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[3-(hydroxymethyl)cyclohexyl]amino]methyl]benzonitrile is N#Cc1ccc(CNC2CCCC(CO)C2)cc1.
What is the InChIKey of 4-[[[3-(hydroxymethyl)cyclohexyl]amino]methyl]benzonitrile?
The InChIKey is KPAAYCUAYZNBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c16-9-12-4-6-13(7-5-12)10-17-15-3-1-2-14(8-15)11-18/h4-7,14-15,17-18H,1-3,8,10-11H2.
What are the key properties of 4-[[[3-(hydroxymethyl)cyclohexyl]amino]methyl]benzonitrile?
4-[[[3-(hydroxymethyl)cyclohexyl]amino]methyl]benzonitrile has a molecular weight of 244.34 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(hydroxymethyl)cyclohexyl]amino]methyl]benzonitrile is sourced from PubChem (CID 112753314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).