3-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]benzonitrile

C18H20N2 — CID 114480531

IUPAC3-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]benzonitrile
SMILESCc1ccccc1CCNCc1ccc(C#N)cc1C
InChIInChI=1S/C18H20N2/c1-14-5-3-4-6-17(14)9-10-20-13-18-8-7-16(12-19)11-15(18)2/h3-8,11,20H,9-10,13H2,1-2H3
InChIKeyNFLBXXASACQFIE-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.51
Rot. Bonds5

About 3-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]benzonitrile

3-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]benzonitrile (PubChem CID 114480531) has the molecular formula C18H20N2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 3-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]benzonitrile
PubChem CID114480531
Molecular FormulaC18H20N2
Molecular Weight264.37 g/mol
Exact Mass264.16
IUPAC Name3-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]benzonitrile
SMILESCc1ccccc1CCNCc1ccc(C#N)cc1C
InChIInChI=1S/C18H20N2/c1-14-5-3-4-6-17(14)9-10-20-13-18-8-7-16(12-19)11-15(18)2/h3-8,11,20H,9-10,13H2,1-2H3
InChIKeyNFLBXXASACQFIE-UHFFFAOYSA-N
XLogP3.51
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 ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(2-aminoethylamino)methyl]-3-methylbenzonitrile
CID 114480201
3-methyl-4-[(2-pyridin-4-ylethylamino)methyl]benzonitrile
CID 114479914
4-(butylaminomethyl)-3-methylbenzonitrile
CID 114479615
4-[[2-[ethyl(methyl)amino]ethylamino]methyl]-3-methylbenzonitrile
CID 114480256
3-methyl-4-[(pent-3-ynylamino)methyl]benzonitrile
CID 114480868
3-methyl-4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 114480624
3-methyl-4-[(4-phenylbutan-2-ylamino)methyl]benzonitrile
CID 114480136
3-methyl-4-[(2-propylanilino)methyl]benzonitrile
CID 114480098
3-bromo-4-[2-(2-methylphenyl)ethylamino]benzonitrile
CID 82798535
4-[3-(2-aminoethylamino)propyl]-3-methylbenzonitrile
CID 69310949
2-[2-(2-methylphenyl)ethylamino]pyridine-4-carbonitrile
CID 79749854
N-[(2-bromophenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 78910561

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]benzonitrile?
The IUPAC name of 3-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]benzonitrile (CID 114480531) is 3-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 3-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]benzonitrile is Cc1ccccc1CCNCc1ccc(C#N)cc1C.
What is the InChIKey of 3-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]benzonitrile?
The InChIKey is NFLBXXASACQFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2/c1-14-5-3-4-6-17(14)9-10-20-13-18-8-7-16(12-19)11-15(18)2/h3-8,11,20H,9-10,13H2,1-2H3.
What are the key properties of 3-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]benzonitrile?
3-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]benzonitrile has a molecular weight of 264.37 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 114480531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).