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

C15H20N2O — CID 113414372

IUPAC3-[[(4-methoxycyclohexyl)amino]methyl]benzonitrile
SMILESCOC1CCC(NCc2cccc(C#N)c2)CC1
InChIInChI=1S/C15H20N2O/c1-18-15-7-5-14(6-8-15)17-11-13-4-2-3-12(9-13)10-16/h2-4,9,14-15,17H,5-8,11H2,1H3
InChIKeyZPJWAOGXUYNZHL-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.61
Rot. Bonds4

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

3-[[(4-methoxycyclohexyl)amino]methyl]benzonitrile (PubChem CID 113414372) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 3-[[(4-methoxycyclohexyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(4-methoxycyclohexyl)amino]methyl]benzonitrile
PubChem CID113414372
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name3-[[(4-methoxycyclohexyl)amino]methyl]benzonitrile
SMILESCOC1CCC(NCc2cccc(C#N)c2)CC1
InChIInChI=1S/C15H20N2O/c1-18-15-7-5-14(6-8-15)17-11-13-4-2-3-12(9-13)10-16/h2-4,9,14-15,17H,5-8,11H2,1H3
InChIKeyZPJWAOGXUYNZHL-UHFFFAOYSA-N
XLogP2.61
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[[4-(cyanomethyl)cyclohexyl]amino]methyl]benzonitrile;propane
CID 145394544
3-[(spiro[4.5]decan-8-ylamino)methyl]benzonitrile
CID 114817461
3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]benzonitrile
CID 28716590
3-[(azepan-4-ylamino)methyl]benzonitrile
CID 103981588
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-[[[(1S,2R)-2-tert-butylcyclohexyl]amino]methyl]benzonitrile
CID 51683301
4-[[3-[(3-cyanophenyl)methoxy]phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509737
4-[(3-methoxyphenyl)methylamino]cyclohexane-1-carbonitrile
CID 115150172
3-[[(2-propylcyclopropyl)amino]methyl]benzonitrile;hydrochloride
CID 115664716
4-[[(4-methoxycyclohexyl)amino]methyl]phenol
CID 104530017

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-methoxycyclohexyl)amino]methyl]benzonitrile?
The IUPAC name of 3-[[(4-methoxycyclohexyl)amino]methyl]benzonitrile (CID 113414372) is 3-[[(4-methoxycyclohexyl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(4-methoxycyclohexyl)amino]methyl]benzonitrile?
The canonical SMILES for 3-[[(4-methoxycyclohexyl)amino]methyl]benzonitrile is COC1CCC(NCc2cccc(C#N)c2)CC1.
What is the InChIKey of 3-[[(4-methoxycyclohexyl)amino]methyl]benzonitrile?
The InChIKey is ZPJWAOGXUYNZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-18-15-7-5-14(6-8-15)17-11-13-4-2-3-12(9-13)10-16/h2-4,9,14-15,17H,5-8,11H2,1H3.
What are the key properties of 3-[[(4-methoxycyclohexyl)amino]methyl]benzonitrile?
3-[[(4-methoxycyclohexyl)amino]methyl]benzonitrile has a molecular weight of 244.34 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-methoxycyclohexyl)amino]methyl]benzonitrile is sourced from PubChem (CID 113414372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).