3-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzonitrile

C17H18N2O — CID 104922914

IUPAC3-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzonitrile
SMILESN#Cc1cccc(CN[C@@H](CO)Cc2ccccc2)c1
InChIInChI=1S/C17H18N2O/c18-11-15-7-4-8-16(9-15)12-19-17(13-20)10-14-5-2-1-3-6-14/h1-9,17,19-20H,10,12-13H2/t17-/m1/s1
InChIKeyUNKJEHRGNKXMQO-QGZVFWFLSA-N
MW266.34 g/mol
LogP2.25
Rot. Bonds6

About 3-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzonitrile

3-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzonitrile (PubChem CID 104922914) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzonitrile
PubChem CID104922914
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name3-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzonitrile
SMILESN#Cc1cccc(CN[C@@H](CO)Cc2ccccc2)c1
InChIInChI=1S/C17H18N2O/c18-11-15-7-4-8-16(9-15)12-19-17(13-20)10-14-5-2-1-3-6-14/h1-9,17,19-20H,10,12-13H2/t17-/m1/s1
InChIKeyUNKJEHRGNKXMQO-QGZVFWFLSA-N
XLogP2.25
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzonitrile
CID 102610093
(2R)-2-[[3-(difluoromethyl)phenyl]methylamino]-3-phenylpropan-1-ol
CID 107860721
2-fluoro-3-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]benzonitrile
CID 107114587
4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]benzonitrile
CID 133328023
4-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]phenol
CID 102809787
3-(3-chlorophenyl)-2-[(3-cyanophenyl)methylamino]propanoic acid
CID 166226915
2-[(2,6-dichlorophenyl)methylamino]-3-phenylpropan-1-ol
CID 63260434
(2S)-2-[(4-bromo-3-fluorophenyl)methylamino]-3-phenylpropan-1-ol
CID 102610133
(2R)-2-[(4-chloro-3-fluorophenyl)methylamino]-3-phenylpropan-1-ol
CID 104922916
3-[(5-methylheptan-3-ylamino)methyl]benzonitrile
CID 54936700
(2R)-2-[(3-bromo-4-methylphenyl)methylamino]-3-phenylpropan-1-ol
CID 104922947
2-[(4-bromo-3-fluorophenyl)methylamino]-3-phenylpropan-1-ol
CID 81002992

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzonitrile?
The IUPAC name of 3-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzonitrile (CID 104922914) is 3-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzonitrile?
The canonical SMILES for 3-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzonitrile is N#Cc1cccc(CN[C@@H](CO)Cc2ccccc2)c1.
What is the InChIKey of 3-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzonitrile?
The InChIKey is UNKJEHRGNKXMQO-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H18N2O/c18-11-15-7-4-8-16(9-15)12-19-17(13-20)10-14-5-2-1-3-6-14/h1-9,17,19-20H,10,12-13H2/t17-/m1/s1.
What are the key properties of 3-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzonitrile?
3-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzonitrile has a molecular weight of 266.34 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 104922914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).