2-[(2-hydroxy-1-phenylethyl)amino]cycloheptane-1-carbonitrile

C16H22N2O — CID 55159617

IUPAC2-[(2-hydroxy-1-phenylethyl)amino]cycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1NC(CO)c1ccccc1
InChIInChI=1S/C16H22N2O/c17-11-14-9-5-2-6-10-15(14)18-16(12-19)13-7-3-1-4-8-13/h1,3-4,7-8,14-16,18-19H,2,5-6,9-10,12H2
InChIKeyKMNIWTMNGUFHFS-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.78
Rot. Bonds4

About 2-[(2-hydroxy-1-phenylethyl)amino]cycloheptane-1-carbonitrile

2-[(2-hydroxy-1-phenylethyl)amino]cycloheptane-1-carbonitrile (PubChem CID 55159617) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 2-[(2-hydroxy-1-phenylethyl)amino]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-[(2-hydroxy-1-phenylethyl)amino]cycloheptane-1-carbonitrile
PubChem CID55159617
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name2-[(2-hydroxy-1-phenylethyl)amino]cycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1NC(CO)c1ccccc1
InChIInChI=1S/C16H22N2O/c17-11-14-9-5-2-6-10-15(14)18-16(12-19)13-7-3-1-4-8-13/h1,3-4,7-8,14-16,18-19H,2,5-6,9-10,12H2
InChIKeyKMNIWTMNGUFHFS-UHFFFAOYSA-N
XLogP2.78
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-hydroxy-1-phenylethyl)amino]cyclohexan-1-ol
CID 63183129
(2S)-2-phenyl-2-[[2-(trifluoromethyl)cyclohexyl]amino]ethanol
CID 107862308
2-phenyl-2-[[2-(trifluoromethyl)cyclohexyl]amino]ethanol
CID 64759908
2-[[(1S)-1-phenylethyl]amino]cyclopentane-1-carbonitrile
CID 63868107
2-(2-phenylpropylamino)cycloheptane-1-carbonitrile
CID 104591468
2-[1-(3-chlorophenyl)propylamino]cyclopentane-1-carbonitrile
CID 55151786
2-(1-thiophen-2-ylpropylamino)cycloheptane-1-carbonitrile
CID 55114712
(2S)-2-(cyclopropylamino)-2-phenylethanol
CID 93471499
2-anilinocycloheptane-1-carbonitrile
CID 62741640
(2S)-2-[(2-methylsulfonylcyclopentyl)amino]-2-phenylethanol
CID 103913967
2-anilinocyclohexane-1-carbonitrile
CID 62741639
2-(2-bicyclo[2.2.1]heptanylamino)-2-phenylethanol
CID 63182183

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-1-phenylethyl)amino]cycloheptane-1-carbonitrile?
The IUPAC name of 2-[(2-hydroxy-1-phenylethyl)amino]cycloheptane-1-carbonitrile (CID 55159617) is 2-[(2-hydroxy-1-phenylethyl)amino]cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-[(2-hydroxy-1-phenylethyl)amino]cycloheptane-1-carbonitrile?
The canonical SMILES for 2-[(2-hydroxy-1-phenylethyl)amino]cycloheptane-1-carbonitrile is N#CC1CCCCCC1NC(CO)c1ccccc1.
What is the InChIKey of 2-[(2-hydroxy-1-phenylethyl)amino]cycloheptane-1-carbonitrile?
The InChIKey is KMNIWTMNGUFHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c17-11-14-9-5-2-6-10-15(14)18-16(12-19)13-7-3-1-4-8-13/h1,3-4,7-8,14-16,18-19H,2,5-6,9-10,12H2.
What are the key properties of 2-[(2-hydroxy-1-phenylethyl)amino]cycloheptane-1-carbonitrile?
2-[(2-hydroxy-1-phenylethyl)amino]cycloheptane-1-carbonitrile has a molecular weight of 258.37 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-1-phenylethyl)amino]cycloheptane-1-carbonitrile is sourced from PubChem (CID 55159617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).