4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methylbenzonitrile

C17H24N2O — CID 81279642

IUPAC4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methylbenzonitrile
SMILESCc1cc(NCC2(O)CCC(C)(C)CC2)ccc1C#N
InChIInChI=1S/C17H24N2O/c1-13-10-15(5-4-14(13)11-18)19-12-17(20)8-6-16(2,3)7-9-17/h4-5,10,19-20H,6-9,12H2,1-3H3
InChIKeyHDEIVUBTDFBZCL-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.61
Rot. Bonds3

About 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methylbenzonitrile

4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methylbenzonitrile (PubChem CID 81279642) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methylbenzonitrile
PubChem CID81279642
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methylbenzonitrile
SMILESCc1cc(NCC2(O)CCC(C)(C)CC2)ccc1C#N
InChIInChI=1S/C17H24N2O/c1-13-10-15(5-4-14(13)11-18)19-12-17(20)8-6-16(2,3)7-9-17/h4-5,10,19-20H,6-9,12H2,1-3H3
InChIKeyHDEIVUBTDFBZCL-UHFFFAOYSA-N
XLogP3.61
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-3-methylbenzonitrile
CID 107111140
2-bromo-4-[(1-hydroxycyclohexyl)methylamino]benzonitrile
CID 107280349
1-[(3-amino-4-nitroanilino)methyl]-4,4-dimethylcyclohexan-1-ol
CID 106749396
1-[(4-fluoro-3-methylanilino)methyl]cyclopentan-1-ol
CID 65210645
4-[(2-amino-2-methylpropyl)amino]-2-methylbenzonitrile
CID 115303800
2-chloro-4-[(1-methylcyclopropyl)methylamino]benzonitrile
CID 103725007
4-(benzylamino)-2-methylbenzonitrile
CID 81272992
2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 81273459
1-(4-cyano-3-methylanilino)cycloheptane-1-carboxylic acid
CID 81274418
4-[(1-ethylpyrrolidin-3-yl)methylamino]-2-methylbenzonitrile
CID 81273896
1-[(3-amino-4-methylanilino)methyl]cyclopentan-1-ol
CID 65103274
2-methyl-4-[2-(oxolan-2-yl)ethylamino]benzonitrile
CID 81273129

Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methylbenzonitrile?
The IUPAC name of 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methylbenzonitrile (CID 81279642) is 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methylbenzonitrile.
What is the SMILES notation for 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methylbenzonitrile?
The canonical SMILES for 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methylbenzonitrile is Cc1cc(NCC2(O)CCC(C)(C)CC2)ccc1C#N.
What is the InChIKey of 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methylbenzonitrile?
The InChIKey is HDEIVUBTDFBZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-13-10-15(5-4-14(13)11-18)19-12-17(20)8-6-16(2,3)7-9-17/h4-5,10,19-20H,6-9,12H2,1-3H3.
What are the key properties of 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methylbenzonitrile?
4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methylbenzonitrile has a molecular weight of 272.39 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methylbenzonitrile is sourced from PubChem (CID 81279642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).