2-(azepan-1-yl)-3-(3-hydroxyphenyl)-2-methylpropanenitrile

C16H22N2O — CID 84751674

IUPAC2-(azepan-1-yl)-3-(3-hydroxyphenyl)-2-methylpropanenitrile
SMILESCC(C#N)(Cc1cccc(O)c1)N1CCCCCC1
InChIInChI=1S/C16H22N2O/c1-16(13-17,18-9-4-2-3-5-10-18)12-14-7-6-8-15(19)11-14/h6-8,11,19H,2-5,9-10,12H2,1H3
InChIKeyFHSFFUAXAWCZEC-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.09
Rot. Bonds3

About 2-(azepan-1-yl)-3-(3-hydroxyphenyl)-2-methylpropanenitrile

2-(azepan-1-yl)-3-(3-hydroxyphenyl)-2-methylpropanenitrile (PubChem CID 84751674) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-(azepan-1-yl)-3-(3-hydroxyphenyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(azepan-1-yl)-3-(3-hydroxyphenyl)-2-methylpropanenitrile
PubChem CID84751674
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name2-(azepan-1-yl)-3-(3-hydroxyphenyl)-2-methylpropanenitrile
SMILESCC(C#N)(Cc1cccc(O)c1)N1CCCCCC1
InChIInChI=1S/C16H22N2O/c1-16(13-17,18-9-4-2-3-5-10-18)12-14-7-6-8-15(19)11-14/h6-8,11,19H,2-5,9-10,12H2,1H3
InChIKeyFHSFFUAXAWCZEC-UHFFFAOYSA-N
XLogP3.09
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-amino-2-pyrrolidin-1-ylpropyl)phenol;hydrochloride
CID 67598749
2-methyl-3-(3-nitrophenyl)-2-pyrrolidin-1-ylpropanenitrile
CID 84751814
2-methyl-3-pyridin-3-yl-2-pyrrolidin-1-ylpropanenitrile
CID 82078667
2-(azepan-1-yl)-3-(2-hydroxy-5-methylphenyl)-2-methylpropanenitrile
CID 84751679
2-methyl-2-morpholin-4-yl-3-phenylpropanenitrile
CID 82081834
2-(azepan-1-yl)-3-(2-fluorophenyl)-2-methylpropanenitrile
CID 84751667
2-methyl-2-piperidin-1-yl-3-thiophen-2-ylpropanenitrile
CID 82083214
2-(azepan-1-yl)-2-methyl-3-(1H-pyrrol-2-yl)propanenitrile
CID 84751682
3-(3-methoxyphenyl)-2-methyl-2-(3-methylpiperidin-1-yl)propanenitrile
CID 84751708
3-(2-amino-2-piperazin-1-ylpropyl)phenol
CID 84748340
3-(3-amino-2-methyl-2-piperazin-1-ylpropyl)phenol
CID 84752324
3-(1H-indol-3-yl)-2-methyl-2-piperidin-1-ylpropanenitrile
CID 84751976

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-3-(3-hydroxyphenyl)-2-methylpropanenitrile?
The IUPAC name of 2-(azepan-1-yl)-3-(3-hydroxyphenyl)-2-methylpropanenitrile (CID 84751674) is 2-(azepan-1-yl)-3-(3-hydroxyphenyl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(azepan-1-yl)-3-(3-hydroxyphenyl)-2-methylpropanenitrile?
The canonical SMILES for 2-(azepan-1-yl)-3-(3-hydroxyphenyl)-2-methylpropanenitrile is CC(C#N)(Cc1cccc(O)c1)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-3-(3-hydroxyphenyl)-2-methylpropanenitrile?
The InChIKey is FHSFFUAXAWCZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-16(13-17,18-9-4-2-3-5-10-18)12-14-7-6-8-15(19)11-14/h6-8,11,19H,2-5,9-10,12H2,1H3.
What are the key properties of 2-(azepan-1-yl)-3-(3-hydroxyphenyl)-2-methylpropanenitrile?
2-(azepan-1-yl)-3-(3-hydroxyphenyl)-2-methylpropanenitrile has a molecular weight of 258.36 g/mol, XLogP of 3.09, 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-(3-hydroxyphenyl)-2-methylpropanenitrile is sourced from PubChem (CID 84751674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).