3-[[(2-hydroxy-2-phenylpropyl)-methylamino]methyl]benzonitrile

C18H20N2O — CID 62968644

IUPAC3-[[(2-hydroxy-2-phenylpropyl)-methylamino]methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)CC(C)(O)c1ccccc1
InChIInChI=1S/C18H20N2O/c1-18(21,17-9-4-3-5-10-17)14-20(2)13-16-8-6-7-15(11-16)12-19/h3-11,21H,13-14H2,1-2H3
InChIKeyDOTLZYSGOIEWLQ-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.90
Rot. Bonds5

About 3-[[(2-hydroxy-2-phenylpropyl)-methylamino]methyl]benzonitrile

3-[[(2-hydroxy-2-phenylpropyl)-methylamino]methyl]benzonitrile (PubChem CID 62968644) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-[[(2-hydroxy-2-phenylpropyl)-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(2-hydroxy-2-phenylpropyl)-methylamino]methyl]benzonitrile
PubChem CID62968644
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name3-[[(2-hydroxy-2-phenylpropyl)-methylamino]methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)CC(C)(O)c1ccccc1
InChIInChI=1S/C18H20N2O/c1-18(21,17-9-4-3-5-10-17)14-20(2)13-16-8-6-7-15(11-16)12-19/h3-11,21H,13-14H2,1-2H3
InChIKeyDOTLZYSGOIEWLQ-UHFFFAOYSA-N
XLogP2.90
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 114493808
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CID 62970028
3-[[methyl(2-phenoxyethyl)amino]methyl]benzonitrile
CID 60641547
3-[(dibenzylamino)methyl]benzonitrile
CID 39161516
3-[[(4-iodophenyl)methyl-methylamino]methyl]benzonitrile
CID 65476778
N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976
3-[[methyl-[2-[(R)-phenylsulfinyl]ethyl]amino]methyl]benzonitrile
CID 95301960
3-[[cyclopropylmethyl(methyl)amino]methyl]benzonitrile
CID 47053990
3-[[methyl(pentyl)amino]methyl]benzonitrile
CID 43294880
3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzonitrile
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3-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]benzonitrile
CID 20628499

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-hydroxy-2-phenylpropyl)-methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[(2-hydroxy-2-phenylpropyl)-methylamino]methyl]benzonitrile (CID 62968644) is 3-[[(2-hydroxy-2-phenylpropyl)-methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(2-hydroxy-2-phenylpropyl)-methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[(2-hydroxy-2-phenylpropyl)-methylamino]methyl]benzonitrile is CN(Cc1cccc(C#N)c1)CC(C)(O)c1ccccc1.
What is the InChIKey of 3-[[(2-hydroxy-2-phenylpropyl)-methylamino]methyl]benzonitrile?
The InChIKey is DOTLZYSGOIEWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-18(21,17-9-4-3-5-10-17)14-20(2)13-16-8-6-7-15(11-16)12-19/h3-11,21H,13-14H2,1-2H3.
What are the key properties of 3-[[(2-hydroxy-2-phenylpropyl)-methylamino]methyl]benzonitrile?
3-[[(2-hydroxy-2-phenylpropyl)-methylamino]methyl]benzonitrile has a molecular weight of 280.37 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-hydroxy-2-phenylpropyl)-methylamino]methyl]benzonitrile is sourced from PubChem (CID 62968644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).