3-[3-(cyclohexylmethylamino)phenyl]-3-hydroxy-2-methylpropanenitrile

C17H24N2O — CID 67296430

IUPAC3-[3-(cyclohexylmethylamino)phenyl]-3-hydroxy-2-methylpropanenitrile
SMILESCC(C#N)C(O)c1cccc(NCC2CCCCC2)c1
InChIInChI=1S/C17H24N2O/c1-13(11-18)17(20)15-8-5-9-16(10-15)19-12-14-6-3-2-4-7-14/h5,8-10,13-14,17,19-20H,2-4,6-7,12H2,1H3
InChIKeyRLKRKNNEIPSKJQ-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.87
Rot. Bonds5

About 3-[3-(cyclohexylmethylamino)phenyl]-3-hydroxy-2-methylpropanenitrile

3-[3-(cyclohexylmethylamino)phenyl]-3-hydroxy-2-methylpropanenitrile (PubChem CID 67296430) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-[3-(cyclohexylmethylamino)phenyl]-3-hydroxy-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[3-(cyclohexylmethylamino)phenyl]-3-hydroxy-2-methylpropanenitrile
PubChem CID67296430
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name3-[3-(cyclohexylmethylamino)phenyl]-3-hydroxy-2-methylpropanenitrile
SMILESCC(C#N)C(O)c1cccc(NCC2CCCCC2)c1
InChIInChI=1S/C17H24N2O/c1-13(11-18)17(20)15-8-5-9-16(10-15)19-12-14-6-3-2-4-7-14/h5,8-10,13-14,17,19-20H,2-4,6-7,12H2,1H3
InChIKeyRLKRKNNEIPSKJQ-UHFFFAOYSA-N
XLogP3.87
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclohexylmethylamino)phenyl]-3-hydroxy-2-methylpropanenitrile?
The IUPAC name of 3-[3-(cyclohexylmethylamino)phenyl]-3-hydroxy-2-methylpropanenitrile (CID 67296430) is 3-[3-(cyclohexylmethylamino)phenyl]-3-hydroxy-2-methylpropanenitrile.
What is the SMILES notation for 3-[3-(cyclohexylmethylamino)phenyl]-3-hydroxy-2-methylpropanenitrile?
The canonical SMILES for 3-[3-(cyclohexylmethylamino)phenyl]-3-hydroxy-2-methylpropanenitrile is CC(C#N)C(O)c1cccc(NCC2CCCCC2)c1.
What is the InChIKey of 3-[3-(cyclohexylmethylamino)phenyl]-3-hydroxy-2-methylpropanenitrile?
The InChIKey is RLKRKNNEIPSKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-13(11-18)17(20)15-8-5-9-16(10-15)19-12-14-6-3-2-4-7-14/h5,8-10,13-14,17,19-20H,2-4,6-7,12H2,1H3.
What are the key properties of 3-[3-(cyclohexylmethylamino)phenyl]-3-hydroxy-2-methylpropanenitrile?
3-[3-(cyclohexylmethylamino)phenyl]-3-hydroxy-2-methylpropanenitrile has a molecular weight of 272.39 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclohexylmethylamino)phenyl]-3-hydroxy-2-methylpropanenitrile is sourced from PubChem (CID 67296430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).