3-[2-(hydroxymethyl)azepan-1-yl]-3-phenylpropanenitrile

C16H22N2O — CID 116634770

IUPAC3-[2-(hydroxymethyl)azepan-1-yl]-3-phenylpropanenitrile
SMILESN#CCC(c1ccccc1)N1CCCCCC1CO
InChIInChI=1S/C16H22N2O/c17-11-10-16(14-7-3-1-4-8-14)18-12-6-2-5-9-15(18)13-19/h1,3-4,7-8,15-16,19H,2,5-6,9-10,12-13H2
InChIKeyPUPHPPPEJYBWAX-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.88
Rot. Bonds4

About 3-[2-(hydroxymethyl)azepan-1-yl]-3-phenylpropanenitrile

3-[2-(hydroxymethyl)azepan-1-yl]-3-phenylpropanenitrile (PubChem CID 116634770) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)azepan-1-yl]-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)azepan-1-yl]-3-phenylpropanenitrile
PubChem CID116634770
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name3-[2-(hydroxymethyl)azepan-1-yl]-3-phenylpropanenitrile
SMILESN#CCC(c1ccccc1)N1CCCCCC1CO
InChIInChI=1S/C16H22N2O/c17-11-10-16(14-7-3-1-4-8-14)18-12-6-2-5-9-15(18)13-19/h1,3-4,7-8,15-16,19H,2,5-6,9-10,12-13H2
InChIKeyPUPHPPPEJYBWAX-UHFFFAOYSA-N
XLogP2.88
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-cyano-1-phenylethyl)piperidine-2-carboxamide
CID 55117539
3-[2-(hydroxymethyl)piperidin-1-yl]-3-phenylpropanethioamide
CID 62779946
N'-hydroxy-3-[2-(hydroxymethyl)piperidin-1-yl]-3-phenylpropanimidamide
CID 76949180
3-[2-(1-aminoethyl)piperidin-1-yl]-3-phenylpropanenitrile
CID 63256046
[(2R)-1-(1-phenylethyl)piperidin-2-yl]methanol
CID 139769246
(2S)-2-[(2S)-2-ethylpiperidin-1-yl]-2-phenylethanol
CID 10609696
(2S)-2-phenyl-2-[(2S)-2-propylpiperidin-1-yl]ethanol
CID 10490739
[(2S)-1-(1-phenylethyl)pyrrolidin-2-yl]methanol
CID 66261742
3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butanenitrile
CID 63090584
(2R)-2-[(2S)-2-pentylpiperidin-1-yl]-2-phenylethanol
CID 10636143
2-(2-ethylpiperidin-1-yl)-2-phenylethanamine
CID 43266409
3-(2-ethylpiperidin-1-yl)-3-phenylpropanoic acid
CID 55147079

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)azepan-1-yl]-3-phenylpropanenitrile?
The IUPAC name of 3-[2-(hydroxymethyl)azepan-1-yl]-3-phenylpropanenitrile (CID 116634770) is 3-[2-(hydroxymethyl)azepan-1-yl]-3-phenylpropanenitrile.
What is the SMILES notation for 3-[2-(hydroxymethyl)azepan-1-yl]-3-phenylpropanenitrile?
The canonical SMILES for 3-[2-(hydroxymethyl)azepan-1-yl]-3-phenylpropanenitrile is N#CCC(c1ccccc1)N1CCCCCC1CO.
What is the InChIKey of 3-[2-(hydroxymethyl)azepan-1-yl]-3-phenylpropanenitrile?
The InChIKey is PUPHPPPEJYBWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c17-11-10-16(14-7-3-1-4-8-14)18-12-6-2-5-9-15(18)13-19/h1,3-4,7-8,15-16,19H,2,5-6,9-10,12-13H2.
What are the key properties of 3-[2-(hydroxymethyl)azepan-1-yl]-3-phenylpropanenitrile?
3-[2-(hydroxymethyl)azepan-1-yl]-3-phenylpropanenitrile has a molecular weight of 258.36 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)azepan-1-yl]-3-phenylpropanenitrile is sourced from PubChem (CID 116634770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).