3-[[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]methyl]benzonitrile

C18H18N2O — CID 62981347

IUPAC3-[[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]methyl]benzonitrile
SMILESCc1ccccc1C(=O)CN(C)Cc1cccc(C#N)c1
InChIInChI=1S/C18H18N2O/c1-14-6-3-4-9-17(14)18(21)13-20(2)12-16-8-5-7-15(10-16)11-19/h3-10H,12-13H2,1-2H3
InChIKeyVRGGDSZLRBBFBA-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.18
Rot. Bonds5

About 3-[[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]methyl]benzonitrile

3-[[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]methyl]benzonitrile (PubChem CID 62981347) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-[[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]methyl]benzonitrile
PubChem CID62981347
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name3-[[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]methyl]benzonitrile
SMILESCc1ccccc1C(=O)CN(C)Cc1cccc(C#N)c1
InChIInChI=1S/C18H18N2O/c1-14-6-3-4-9-17(14)18(21)13-20(2)12-16-8-5-7-15(10-16)11-19/h3-10H,12-13H2,1-2H3
InChIKeyVRGGDSZLRBBFBA-UHFFFAOYSA-N
XLogP3.18
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-methylamino]methyl]benzonitrile
CID 62983079
3-[[[2-(3-fluorophenyl)-2-oxoethyl]-methylamino]methyl]benzonitrile
CID 62983081
3-[[[2-(3-chlorophenyl)-2-oxoethyl]-methylamino]methyl]benzonitrile
CID 62983254
3-[[methyl(2-phenylethyl)amino]methyl]benzonitrile
CID 5253461
2-[(3-cyanophenyl)methyl-methylamino]acetohydrazide
CID 63585387
(E)-4-[(3-cyanophenyl)methyl-methylamino]-3-methylbut-2-enoic acid
CID 55237302
N-[(3-cyanophenyl)methyl]-N-methyl-2-(2-methylphenyl)acetamide
CID 47024081
3-[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]propanenitrile
CID 62052130
2-[(3-cyanophenyl)methyl-methylamino]-N-(2-hydroxyethyl)acetamide
CID 62982745
3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
CID 62970028
3-[[methyl(pentyl)amino]methyl]benzonitrile
CID 43294880
3-[[methyl(2-phenoxyethyl)amino]methyl]benzonitrile
CID 60641547

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]methyl]benzonitrile?
The IUPAC name of 3-[[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]methyl]benzonitrile (CID 62981347) is 3-[[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]methyl]benzonitrile?
The canonical SMILES for 3-[[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]methyl]benzonitrile is Cc1ccccc1C(=O)CN(C)Cc1cccc(C#N)c1.
What is the InChIKey of 3-[[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]methyl]benzonitrile?
The InChIKey is VRGGDSZLRBBFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c1-14-6-3-4-9-17(14)18(21)13-20(2)12-16-8-5-7-15(10-16)11-19/h3-10H,12-13H2,1-2H3.
What are the key properties of 3-[[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]methyl]benzonitrile?
3-[[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]methyl]benzonitrile has a molecular weight of 278.36 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]methyl]benzonitrile is sourced from PubChem (CID 62981347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).