3-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]benzonitrile

C16H22N2O — CID 62526546

IUPAC3-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]benzonitrile
SMILESCC1CCC(CO)(NCc2cccc(C#N)c2)CC1
InChIInChI=1S/C16H22N2O/c1-13-5-7-16(12-19,8-6-13)18-11-15-4-2-3-14(9-15)10-17/h2-4,9,13,18-19H,5-8,11-12H2,1H3
InChIKeyRAUMNHJSZLNTRL-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.59
Rot. Bonds4

About 3-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]benzonitrile

3-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]benzonitrile (PubChem CID 62526546) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 3-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]benzonitrile
PubChem CID62526546
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name3-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]benzonitrile
SMILESCC1CCC(CO)(NCc2cccc(C#N)c2)CC1
InChIInChI=1S/C16H22N2O/c1-13-5-7-16(12-19,8-6-13)18-11-15-4-2-3-14(9-15)10-17/h2-4,9,13,18-19H,5-8,11-12H2,1H3
InChIKeyRAUMNHJSZLNTRL-UHFFFAOYSA-N
XLogP2.59
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-cyanophenyl)-3-[1-(hydroxymethyl)-4-methylcyclohexyl]urea
CID 62526001
[1-(benzylamino)-3-methylcyclopentyl]methanol
CID 64515748
4-[1-hydroxy-2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]ethyl]benzonitrile
CID 62551133
4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile
CID 62525674
3-[[(3-methylcyclopentyl)methylamino]methyl]benzonitrile
CID 107411828
1-[(3-cyanophenyl)methylamino]cyclopentane-1-carboxylic acid
CID 114994248
[1-[(4-fluoro-3-methylphenyl)methylamino]-4-methylcyclohexyl]methanol
CID 62553502
4-amino-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile
CID 104711878
[1-[(4-cyclopropylphenyl)methylamino]-4-methylcyclohexyl]methanol
CID 79984227
N-[1-(chloromethyl)-4-methylcyclohexyl]-3-cyanobenzamide
CID 114304169
2,6-dibromo-4-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]phenol
CID 107740759
3-[[[3-(1-acetylcyclobutyl)-1-bicyclo[1.1.1]pentanyl]amino]methyl]benzonitrile
CID 146204287

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]benzonitrile?
The IUPAC name of 3-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]benzonitrile (CID 62526546) is 3-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]benzonitrile?
The canonical SMILES for 3-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]benzonitrile is CC1CCC(CO)(NCc2cccc(C#N)c2)CC1.
What is the InChIKey of 3-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]benzonitrile?
The InChIKey is RAUMNHJSZLNTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-13-5-7-16(12-19,8-6-13)18-11-15-4-2-3-14(9-15)10-17/h2-4,9,13,18-19H,5-8,11-12H2,1H3.
What are the key properties of 3-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]benzonitrile?
3-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]benzonitrile has a molecular weight of 258.37 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]benzonitrile is sourced from PubChem (CID 62526546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).