4-[[1-(2-methylphenyl)propan-2-ylamino]methyl]benzonitrile

C18H20N2 — CID 60943745

IUPAC4-[[1-(2-methylphenyl)propan-2-ylamino]methyl]benzonitrile
SMILESCc1ccccc1CC(C)NCc1ccc(C#N)cc1
InChIInChI=1S/C18H20N2/c1-14-5-3-4-6-18(14)11-15(2)20-13-17-9-7-16(12-19)8-10-17/h3-10,15,20H,11,13H2,1-2H3
InChIKeyVGRGYXHLNHQJQZ-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.59
Rot. Bonds5

About 4-[[1-(2-methylphenyl)propan-2-ylamino]methyl]benzonitrile

4-[[1-(2-methylphenyl)propan-2-ylamino]methyl]benzonitrile (PubChem CID 60943745) has the molecular formula C18H20N2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 4-[[1-(2-methylphenyl)propan-2-ylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[1-(2-methylphenyl)propan-2-ylamino]methyl]benzonitrile
PubChem CID60943745
Molecular FormulaC18H20N2
Molecular Weight264.37 g/mol
Exact Mass264.16
IUPAC Name4-[[1-(2-methylphenyl)propan-2-ylamino]methyl]benzonitrile
SMILESCc1ccccc1CC(C)NCc1ccc(C#N)cc1
InChIInChI=1S/C18H20N2/c1-14-5-3-4-6-18(14)11-15(2)20-13-17-9-7-16(12-19)8-10-17/h3-10,15,20H,11,13H2,1-2H3
InChIKeyVGRGYXHLNHQJQZ-UHFFFAOYSA-N
XLogP3.59
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-methylphenyl)-N-[(4-methylsulfanylphenyl)methyl]propan-2-amine
CID 60943980
1-(2-methylphenyl)-N-(pyridin-4-ylmethyl)propan-2-amine
CID 54864805
4-[[[(1R)-1-(2-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 28652871
5-[[1-(2-methylphenyl)propan-2-ylamino]methyl]furan-2-carbonitrile
CID 115652358
4-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]benzonitrile
CID 43694814
N-ethyl-1-(2-methylphenyl)propan-2-amine
CID 14025646
4-[(pent-4-yn-2-ylamino)methyl]benzonitrile
CID 115660257
4-[[[(2R)-4-hydroxybutan-2-yl]amino]methyl]benzonitrile
CID 103854827
N-[(4-fluoro-2-methylphenyl)methyl]-1-(2-methylphenyl)propan-2-amine
CID 62136472
N-[(3-methylfuran-2-yl)methyl]-1-(2-methylphenyl)propan-2-amine
CID 113242970
3-methyl-4-[(4-phenylbutan-2-ylamino)methyl]benzonitrile
CID 114480136
5-[[1-(2-methylphenyl)propan-2-ylamino]methyl]furan-2-carboxylic acid
CID 63317201

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-methylphenyl)propan-2-ylamino]methyl]benzonitrile?
The IUPAC name of 4-[[1-(2-methylphenyl)propan-2-ylamino]methyl]benzonitrile (CID 60943745) is 4-[[1-(2-methylphenyl)propan-2-ylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[1-(2-methylphenyl)propan-2-ylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[1-(2-methylphenyl)propan-2-ylamino]methyl]benzonitrile is Cc1ccccc1CC(C)NCc1ccc(C#N)cc1.
What is the InChIKey of 4-[[1-(2-methylphenyl)propan-2-ylamino]methyl]benzonitrile?
The InChIKey is VGRGYXHLNHQJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2/c1-14-5-3-4-6-18(14)11-15(2)20-13-17-9-7-16(12-19)8-10-17/h3-10,15,20H,11,13H2,1-2H3.
What are the key properties of 4-[[1-(2-methylphenyl)propan-2-ylamino]methyl]benzonitrile?
4-[[1-(2-methylphenyl)propan-2-ylamino]methyl]benzonitrile has a molecular weight of 264.37 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-methylphenyl)propan-2-ylamino]methyl]benzonitrile is sourced from PubChem (CID 60943745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).