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

C17H24N2O — CID 106787693

IUPAC4-[[(2,2-dimethylcyclohexyl)amino]methyl]-2-methoxybenzonitrile
SMILESCOc1cc(CNC2CCCCC2(C)C)ccc1C#N
InChIInChI=1S/C17H24N2O/c1-17(2)9-5-4-6-16(17)19-12-13-7-8-14(11-18)15(10-13)20-3/h7-8,10,16,19H,4-6,9,12H2,1-3H3
InChIKeyOGYRFFQDNONYFK-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.63
Rot. Bonds4

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

4-[[(2,2-dimethylcyclohexyl)amino]methyl]-2-methoxybenzonitrile (PubChem CID 106787693) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 4-[[(2,2-dimethylcyclohexyl)amino]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[(2,2-dimethylcyclohexyl)amino]methyl]-2-methoxybenzonitrile
PubChem CID106787693
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name4-[[(2,2-dimethylcyclohexyl)amino]methyl]-2-methoxybenzonitrile
SMILESCOc1cc(CNC2CCCCC2(C)C)ccc1C#N
InChIInChI=1S/C17H24N2O/c1-17(2)9-5-4-6-16(17)19-12-13-7-8-14(11-18)15(10-13)20-3/h7-8,10,16,19H,4-6,9,12H2,1-3H3
InChIKeyOGYRFFQDNONYFK-UHFFFAOYSA-N
XLogP3.63
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 ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-methoxy-3-nitrophenyl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 79870600
N-[(6-methoxynaphthalen-2-yl)methyl]-2,2-dimethylcyclopentan-1-amine
CID 79866712
4-[(1-cyclopentylethylamino)methyl]-2-methoxybenzonitrile
CID 106787528
2-methoxy-4-[[(2-methylcyclohexyl)methylamino]methyl]benzonitrile
CID 106787316
4-[[(2,4-dimethylcyclohexyl)amino]methyl]-2-methoxybenzonitrile
CID 106787523
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,2-dimethylcyclopentan-1-amine
CID 79832369
N-(1H-indol-5-ylmethyl)-2,2-dimethylcyclohexan-1-amine
CID 102911435
N-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylcyclohexan-1-amine
CID 79828685
N-[(4-bromo-3-fluorophenyl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 81436842
2-methoxy-4-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzonitrile
CID 106257106
4-[(1,4-dioxan-2-ylmethylamino)methyl]-2-methoxybenzonitrile
CID 106787175
2-methoxy-5-[[(2-methylcyclopentyl)amino]methyl]benzonitrile
CID 65340963

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,2-dimethylcyclohexyl)amino]methyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[[(2,2-dimethylcyclohexyl)amino]methyl]-2-methoxybenzonitrile (CID 106787693) is 4-[[(2,2-dimethylcyclohexyl)amino]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[[(2,2-dimethylcyclohexyl)amino]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[[(2,2-dimethylcyclohexyl)amino]methyl]-2-methoxybenzonitrile is COc1cc(CNC2CCCCC2(C)C)ccc1C#N.
What is the InChIKey of 4-[[(2,2-dimethylcyclohexyl)amino]methyl]-2-methoxybenzonitrile?
The InChIKey is OGYRFFQDNONYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-17(2)9-5-4-6-16(17)19-12-13-7-8-14(11-18)15(10-13)20-3/h7-8,10,16,19H,4-6,9,12H2,1-3H3.
What are the key properties of 4-[[(2,2-dimethylcyclohexyl)amino]methyl]-2-methoxybenzonitrile?
4-[[(2,2-dimethylcyclohexyl)amino]methyl]-2-methoxybenzonitrile has a molecular weight of 272.39 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,2-dimethylcyclohexyl)amino]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 106787693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).