3-[[[2-(3-chlorophenyl)-2-oxoethyl]-methylamino]methyl]benzonitrile

C17H15ClN2O — CID 62983254

IUPAC3-[[[2-(3-chlorophenyl)-2-oxoethyl]-methylamino]methyl]benzonitrile
SMILESCN(CC(=O)c1cccc(Cl)c1)Cc1cccc(C#N)c1
InChIInChI=1S/C17H15ClN2O/c1-20(11-14-5-2-4-13(8-14)10-19)12-17(21)15-6-3-7-16(18)9-15/h2-9H,11-12H2,1H3
InChIKeyOYAACUVRMUYKEJ-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.53
Rot. Bonds5

About 3-[[[2-(3-chlorophenyl)-2-oxoethyl]-methylamino]methyl]benzonitrile

3-[[[2-(3-chlorophenyl)-2-oxoethyl]-methylamino]methyl]benzonitrile (PubChem CID 62983254) has the molecular formula C17H15ClN2O and a molecular weight of 298.77 g/mol. Its IUPAC name is 3-[[[2-(3-chlorophenyl)-2-oxoethyl]-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[2-(3-chlorophenyl)-2-oxoethyl]-methylamino]methyl]benzonitrile
PubChem CID62983254
Molecular FormulaC17H15ClN2O
Molecular Weight298.77 g/mol
Exact Mass298.09
IUPAC Name3-[[[2-(3-chlorophenyl)-2-oxoethyl]-methylamino]methyl]benzonitrile
SMILESCN(CC(=O)c1cccc(Cl)c1)Cc1cccc(C#N)c1
InChIInChI=1S/C17H15ClN2O/c1-20(11-14-5-2-4-13(8-14)10-19)12-17(21)15-6-3-7-16(18)9-15/h2-9H,11-12H2,1H3
InChIKeyOYAACUVRMUYKEJ-UHFFFAOYSA-N
XLogP3.53
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[[2-(3-fluorophenyl)-2-oxoethyl]-methylamino]methyl]benzonitrile
CID 62983081
1-(3-bromophenyl)-2-[(3-chlorophenyl)methyl-methylamino]ethanone
CID 62051685
1-(3-chlorophenyl)-2-[(4-fluorophenyl)methyl-methylamino]ethanone
CID 62030758
3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
CID 62970028
3-[[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]methyl]benzonitrile
CID 62981347
3-[[[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-methylamino]methyl]benzonitrile
CID 62983079
2-[(3-cyanophenyl)methyl-methylamino]acetohydrazide
CID 63585387
N-(4-chlorophenyl)-2-[(3-cyanophenyl)methyl-methylamino]acetamide;oxalic acid
CID 17401819
1-(3-chlorophenyl)-2-[methyl(thiophen-2-ylmethyl)amino]ethanone
CID 62053358
(E)-4-[(3-cyanophenyl)methyl-methylamino]-3-methylbut-2-enoic acid
CID 55237302
4-[2-[benzyl(methyl)amino]acetyl]benzonitrile
CID 60679544
1-(3-chlorophenyl)-2-(dimethylamino)ethanone
CID 10998918

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(3-chlorophenyl)-2-oxoethyl]-methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[[2-(3-chlorophenyl)-2-oxoethyl]-methylamino]methyl]benzonitrile (CID 62983254) is 3-[[[2-(3-chlorophenyl)-2-oxoethyl]-methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[2-(3-chlorophenyl)-2-oxoethyl]-methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[[2-(3-chlorophenyl)-2-oxoethyl]-methylamino]methyl]benzonitrile is CN(CC(=O)c1cccc(Cl)c1)Cc1cccc(C#N)c1.
What is the InChIKey of 3-[[[2-(3-chlorophenyl)-2-oxoethyl]-methylamino]methyl]benzonitrile?
The InChIKey is OYAACUVRMUYKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O/c1-20(11-14-5-2-4-13(8-14)10-19)12-17(21)15-6-3-7-16(18)9-15/h2-9H,11-12H2,1H3.
What are the key properties of 3-[[[2-(3-chlorophenyl)-2-oxoethyl]-methylamino]methyl]benzonitrile?
3-[[[2-(3-chlorophenyl)-2-oxoethyl]-methylamino]methyl]benzonitrile has a molecular weight of 298.77 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(3-chlorophenyl)-2-oxoethyl]-methylamino]methyl]benzonitrile is sourced from PubChem (CID 62983254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).