2-(azepan-1-yl)-3-(2-hydroxy-5-methylphenyl)-2-methylpropanenitrile

C17H24N2O — CID 84751679

IUPAC2-(azepan-1-yl)-3-(2-hydroxy-5-methylphenyl)-2-methylpropanenitrile
SMILESCc1ccc(O)c(CC(C)(C#N)N2CCCCCC2)c1
InChIInChI=1S/C17H24N2O/c1-14-7-8-16(20)15(11-14)12-17(2,13-18)19-9-5-3-4-6-10-19/h7-8,11,20H,3-6,9-10,12H2,1-2H3
InChIKeyFTTXMFLMQBCTGZ-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.40
Rot. Bonds3

About 2-(azepan-1-yl)-3-(2-hydroxy-5-methylphenyl)-2-methylpropanenitrile

2-(azepan-1-yl)-3-(2-hydroxy-5-methylphenyl)-2-methylpropanenitrile (PubChem CID 84751679) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-(azepan-1-yl)-3-(2-hydroxy-5-methylphenyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(azepan-1-yl)-3-(2-hydroxy-5-methylphenyl)-2-methylpropanenitrile
PubChem CID84751679
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name2-(azepan-1-yl)-3-(2-hydroxy-5-methylphenyl)-2-methylpropanenitrile
SMILESCc1ccc(O)c(CC(C)(C#N)N2CCCCCC2)c1
InChIInChI=1S/C17H24N2O/c1-14-7-8-16(20)15(11-14)12-17(2,13-18)19-9-5-3-4-6-10-19/h7-8,11,20H,3-6,9-10,12H2,1-2H3
InChIKeyFTTXMFLMQBCTGZ-UHFFFAOYSA-N
XLogP3.40
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-3-(2-hydroxy-5-methylphenyl)-2-methylpropanenitrile?
The IUPAC name of 2-(azepan-1-yl)-3-(2-hydroxy-5-methylphenyl)-2-methylpropanenitrile (CID 84751679) is 2-(azepan-1-yl)-3-(2-hydroxy-5-methylphenyl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(azepan-1-yl)-3-(2-hydroxy-5-methylphenyl)-2-methylpropanenitrile?
The canonical SMILES for 2-(azepan-1-yl)-3-(2-hydroxy-5-methylphenyl)-2-methylpropanenitrile is Cc1ccc(O)c(CC(C)(C#N)N2CCCCCC2)c1.
What is the InChIKey of 2-(azepan-1-yl)-3-(2-hydroxy-5-methylphenyl)-2-methylpropanenitrile?
The InChIKey is FTTXMFLMQBCTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-14-7-8-16(20)15(11-14)12-17(2,13-18)19-9-5-3-4-6-10-19/h7-8,11,20H,3-6,9-10,12H2,1-2H3.
What are the key properties of 2-(azepan-1-yl)-3-(2-hydroxy-5-methylphenyl)-2-methylpropanenitrile?
2-(azepan-1-yl)-3-(2-hydroxy-5-methylphenyl)-2-methylpropanenitrile has a molecular weight of 272.39 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-3-(2-hydroxy-5-methylphenyl)-2-methylpropanenitrile is sourced from PubChem (CID 84751679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).