3-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzonitrile;hydrochloride

C16H17ClN2O — CID 171261456

IUPAC3-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1cccc([C@@H](N)[C@@H](O)Cc2ccccc2)c1
InChIInChI=1S/C16H16N2O.ClH/c17-11-13-7-4-8-14(9-13)16(18)15(19)10-12-5-2-1-3-6-12;/h1-9,15-16,19H,10,18H2;1H/t15-,16+;/m0./s1
InChIKeyPHGHLBGZORGZHZ-IDVLALEDSA-N
MW288.78 g/mol
LogP2.58
Rot. Bonds4

About 3-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzonitrile;hydrochloride

3-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzonitrile;hydrochloride (PubChem CID 171261456) has the molecular formula C16H17ClN2O and a molecular weight of 288.78 g/mol. Its IUPAC name is 3-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzonitrile;hydrochloride
PubChem CID171261456
Molecular FormulaC16H17ClN2O
Molecular Weight288.78 g/mol
Exact Mass288.10
IUPAC Name3-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1cccc([C@@H](N)[C@@H](O)Cc2ccccc2)c1
InChIInChI=1S/C16H16N2O.ClH/c17-11-13-7-4-8-14(9-13)16(18)15(19)10-12-5-2-1-3-6-12;/h1-9,15-16,19H,10,18H2;1H/t15-,16+;/m0./s1
InChIKeyPHGHLBGZORGZHZ-IDVLALEDSA-N
XLogP2.58
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1R)-1-amino-2-phenylethyl]benzonitrile
CID 118518493
(1R,2S)-1-amino-1-(3-iodophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171264272
3-[(1S,2R)-1-amino-2-hydroxypropyl]benzonitrile;hydrochloride
CID 171267137
3-[(1S)-1-amino-2-hydroxypropyl]benzonitrile
CID 131098129
(1S,2R)-1-amino-1-(3,5-dimethylphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171267421
(1R,2S)-1-amino-1-(3-ethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171262632
(1S,2R)-1-amino-1-[3-(difluoromethoxy)phenyl]-3-phenylpropan-2-ol
CID 171268459
3-[hydroxy(phenyl)methyl]benzonitrile
CID 19003636
(1R,2S)-1-amino-1-(3,5-difluorophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171262339
3-[(1R)-2-amino-1-hydroxyethyl]benzonitrile;hydrochloride
CID 91662955
(1R,2S)-1-amino-1-(3,5-dichlorophenyl)-3-phenylpropan-2-ol
CID 171261805
(1R,2S)-1-amino-1-(3,5-difluorophenyl)-3-phenylpropan-2-ol
CID 171262338

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzonitrile;hydrochloride?
The IUPAC name of 3-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzonitrile;hydrochloride (CID 171261456) is 3-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzonitrile;hydrochloride.
What is the SMILES notation for 3-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzonitrile;hydrochloride?
The canonical SMILES for 3-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzonitrile;hydrochloride is Cl.N#Cc1cccc([C@@H](N)[C@@H](O)Cc2ccccc2)c1.
What is the InChIKey of 3-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzonitrile;hydrochloride?
The InChIKey is PHGHLBGZORGZHZ-IDVLALEDSA-N. The full InChI is InChI=1S/C16H16N2O.ClH/c17-11-13-7-4-8-14(9-13)16(18)15(19)10-12-5-2-1-3-6-12;/h1-9,15-16,19H,10,18H2;1H/t15-,16+;/m0./s1.
What are the key properties of 3-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzonitrile;hydrochloride?
3-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzonitrile;hydrochloride has a molecular weight of 288.78 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzonitrile;hydrochloride is sourced from PubChem (CID 171261456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).