2-methyl-3-(4-methylphenyl)-2-[[(1S)-1-phenylethyl]amino]propanenitrile

C19H22N2 — CID 58241667

IUPAC2-methyl-3-(4-methylphenyl)-2-[[(1S)-1-phenylethyl]amino]propanenitrile
SMILESCc1ccc(CC(C)(C#N)N[C@@H](C)c2ccccc2)cc1
InChIInChI=1S/C19H22N2/c1-15-9-11-17(12-10-15)13-19(3,14-20)21-16(2)18-7-5-4-6-8-18/h4-12,16,21H,13H2,1-3H3/t16-,19?/m0/s1
InChIKeyHWQUZZYCHXPMNG-UCFFOFKASA-N
MW278.40 g/mol
LogP4.17
Rot. Bonds5

About 2-methyl-3-(4-methylphenyl)-2-[[(1S)-1-phenylethyl]amino]propanenitrile

2-methyl-3-(4-methylphenyl)-2-[[(1S)-1-phenylethyl]amino]propanenitrile (PubChem CID 58241667) has the molecular formula C19H22N2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 2-methyl-3-(4-methylphenyl)-2-[[(1S)-1-phenylethyl]amino]propanenitrile.

Molecular Properties

Compound Name2-methyl-3-(4-methylphenyl)-2-[[(1S)-1-phenylethyl]amino]propanenitrile
PubChem CID58241667
Molecular FormulaC19H22N2
Molecular Weight278.40 g/mol
Exact Mass278.18
IUPAC Name2-methyl-3-(4-methylphenyl)-2-[[(1S)-1-phenylethyl]amino]propanenitrile
SMILESCc1ccc(CC(C)(C#N)N[C@@H](C)c2ccccc2)cc1
InChIInChI=1S/C19H22N2/c1-15-9-11-17(12-10-15)13-19(3,14-20)21-16(2)18-7-5-4-6-8-18/h4-12,16,21H,13H2,1-3H3/t16-,19?/m0/s1
InChIKeyHWQUZZYCHXPMNG-UCFFOFKASA-N
XLogP4.17
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-methylphenyl)-2-[[(1S)-1-phenylethyl]amino]propanenitrile?
The IUPAC name of 2-methyl-3-(4-methylphenyl)-2-[[(1S)-1-phenylethyl]amino]propanenitrile (CID 58241667) is 2-methyl-3-(4-methylphenyl)-2-[[(1S)-1-phenylethyl]amino]propanenitrile.
What is the SMILES notation for 2-methyl-3-(4-methylphenyl)-2-[[(1S)-1-phenylethyl]amino]propanenitrile?
The canonical SMILES for 2-methyl-3-(4-methylphenyl)-2-[[(1S)-1-phenylethyl]amino]propanenitrile is Cc1ccc(CC(C)(C#N)N[C@@H](C)c2ccccc2)cc1.
What is the InChIKey of 2-methyl-3-(4-methylphenyl)-2-[[(1S)-1-phenylethyl]amino]propanenitrile?
The InChIKey is HWQUZZYCHXPMNG-UCFFOFKASA-N. The full InChI is InChI=1S/C19H22N2/c1-15-9-11-17(12-10-15)13-19(3,14-20)21-16(2)18-7-5-4-6-8-18/h4-12,16,21H,13H2,1-3H3/t16-,19?/m0/s1.
What are the key properties of 2-methyl-3-(4-methylphenyl)-2-[[(1S)-1-phenylethyl]amino]propanenitrile?
2-methyl-3-(4-methylphenyl)-2-[[(1S)-1-phenylethyl]amino]propanenitrile has a molecular weight of 278.40 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-methylphenyl)-2-[[(1S)-1-phenylethyl]amino]propanenitrile is sourced from PubChem (CID 58241667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).