2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-3-methylbenzonitrile

C17H24N2O — CID 107111140

IUPAC2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1NCC1(O)CCC(C)(C)CC1
InChIInChI=1S/C17H24N2O/c1-13-5-4-6-14(11-18)15(13)19-12-17(20)9-7-16(2,3)8-10-17/h4-6,19-20H,7-10,12H2,1-3H3
InChIKeySHQBMWRRGYSKQJ-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.61
Rot. Bonds3

About 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-3-methylbenzonitrile

2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-3-methylbenzonitrile (PubChem CID 107111140) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-3-methylbenzonitrile
PubChem CID107111140
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1NCC1(O)CCC(C)(C)CC1
InChIInChI=1S/C17H24N2O/c1-13-5-4-6-14(11-18)15(13)19-12-17(20)9-7-16(2,3)8-10-17/h4-6,19-20H,7-10,12H2,1-3H3
InChIKeySHQBMWRRGYSKQJ-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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Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-3-methylbenzonitrile?
The IUPAC name of 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-3-methylbenzonitrile (CID 107111140) is 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-3-methylbenzonitrile.
What is the SMILES notation for 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-3-methylbenzonitrile?
The canonical SMILES for 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-3-methylbenzonitrile is Cc1cccc(C#N)c1NCC1(O)CCC(C)(C)CC1.
What is the InChIKey of 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-3-methylbenzonitrile?
The InChIKey is SHQBMWRRGYSKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-13-5-4-6-14(11-18)15(13)19-12-17(20)9-7-16(2,3)8-10-17/h4-6,19-20H,7-10,12H2,1-3H3.
What are the key properties of 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-3-methylbenzonitrile?
2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-3-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 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-3-methylbenzonitrile is sourced from PubChem (CID 107111140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).