4-[[(2,4-dimethylcyclohexyl)amino]methyl]-2-methoxybenzonitrile

C17H24N2O — CID 106787523

IUPAC4-[[(2,4-dimethylcyclohexyl)amino]methyl]-2-methoxybenzonitrile
SMILESCOc1cc(CNC2CCC(C)CC2C)ccc1C#N
InChIInChI=1S/C17H24N2O/c1-12-4-7-16(13(2)8-12)19-11-14-5-6-15(10-18)17(9-14)20-3/h5-6,9,12-13,16,19H,4,7-8,11H2,1-3H3
InChIKeyHUQKEQMOIQMYAG-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.48
Rot. Bonds4

About 4-[[(2,4-dimethylcyclohexyl)amino]methyl]-2-methoxybenzonitrile

4-[[(2,4-dimethylcyclohexyl)amino]methyl]-2-methoxybenzonitrile (PubChem CID 106787523) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 4-[[(2,4-dimethylcyclohexyl)amino]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[(2,4-dimethylcyclohexyl)amino]methyl]-2-methoxybenzonitrile
PubChem CID106787523
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name4-[[(2,4-dimethylcyclohexyl)amino]methyl]-2-methoxybenzonitrile
SMILESCOc1cc(CNC2CCC(C)CC2C)ccc1C#N
InChIInChI=1S/C17H24N2O/c1-12-4-7-16(13(2)8-12)19-11-14-5-6-15(10-18)17(9-14)20-3/h5-6,9,12-13,16,19H,4,7-8,11H2,1-3H3
InChIKeyHUQKEQMOIQMYAG-UHFFFAOYSA-N
XLogP3.48
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2,4-dimethylcyclohexyl)amino]methyl]-2-methoxyphenol
CID 63994863
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-dimethylcyclohexan-1-amine
CID 63994874
2-methoxy-5-[[(2-methylcyclopentyl)amino]methyl]benzonitrile
CID 65340963
N-[(3-fluoro-4-methoxyphenyl)methyl]-2,4-dimethylcyclohexan-1-amine
CID 63993879
N-[(3,4-dimethylphenyl)methyl]-2,4-dimethylcyclohexan-1-amine
CID 63994501
N-[(3,4-dimethoxyphenyl)methyl]-2,5-dimethylcyclohexan-1-amine
CID 64774950
5-[[(3-ethyl-2-methylcyclopentyl)amino]methyl]-2-methoxybenzonitrile
CID 65341300
2-methoxy-4-[[(2-methylcyclohexyl)methylamino]methyl]benzonitrile
CID 106787316
4-[[(2,2-dimethylcyclohexyl)amino]methyl]-2-methoxybenzonitrile
CID 106787693
2-methoxy-4-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzonitrile
CID 106257106
N-[(4-bromo-3-methylphenyl)methyl]-2,4-dimethylcyclohexan-1-amine
CID 66474224
4-[[(3-hydroxycyclopentyl)methylamino]methyl]-2-methoxybenzonitrile
CID 106129848

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,4-dimethylcyclohexyl)amino]methyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[[(2,4-dimethylcyclohexyl)amino]methyl]-2-methoxybenzonitrile (CID 106787523) is 4-[[(2,4-dimethylcyclohexyl)amino]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[[(2,4-dimethylcyclohexyl)amino]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[[(2,4-dimethylcyclohexyl)amino]methyl]-2-methoxybenzonitrile is COc1cc(CNC2CCC(C)CC2C)ccc1C#N.
What is the InChIKey of 4-[[(2,4-dimethylcyclohexyl)amino]methyl]-2-methoxybenzonitrile?
The InChIKey is HUQKEQMOIQMYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-12-4-7-16(13(2)8-12)19-11-14-5-6-15(10-18)17(9-14)20-3/h5-6,9,12-13,16,19H,4,7-8,11H2,1-3H3.
What are the key properties of 4-[[(2,4-dimethylcyclohexyl)amino]methyl]-2-methoxybenzonitrile?
4-[[(2,4-dimethylcyclohexyl)amino]methyl]-2-methoxybenzonitrile has a molecular weight of 272.39 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,4-dimethylcyclohexyl)amino]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 106787523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).