4-[methyl-[2-(2-methylphenyl)ethyl]amino]butanenitrile

C14H20N2 — CID 115232074

IUPAC4-[methyl-[2-(2-methylphenyl)ethyl]amino]butanenitrile
SMILESCc1ccccc1CCN(C)CCCC#N
InChIInChI=1S/C14H20N2/c1-13-7-3-4-8-14(13)9-12-16(2)11-6-5-10-15/h3-4,7-8H,5-6,9,11-12H2,1-2H3
InChIKeyHJJJOJTWJWNQKP-UHFFFAOYSA-N
MW216.33 g/mol
LogP2.77
Rot. Bonds6

About 4-[methyl-[2-(2-methylphenyl)ethyl]amino]butanenitrile

4-[methyl-[2-(2-methylphenyl)ethyl]amino]butanenitrile (PubChem CID 115232074) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 4-[methyl-[2-(2-methylphenyl)ethyl]amino]butanenitrile.

Molecular Properties

Compound Name4-[methyl-[2-(2-methylphenyl)ethyl]amino]butanenitrile
PubChem CID115232074
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name4-[methyl-[2-(2-methylphenyl)ethyl]amino]butanenitrile
SMILESCc1ccccc1CCN(C)CCCC#N
InChIInChI=1S/C14H20N2/c1-13-7-3-4-8-14(13)9-12-16(2)11-6-5-10-15/h3-4,7-8H,5-6,9,11-12H2,1-2H3
InChIKeyHJJJOJTWJWNQKP-UHFFFAOYSA-N
XLogP2.77
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]butanenitrile
CID 115232046
N'-methyl-N'-[2-(2-methylphenyl)ethyl]-N-propan-2-ylethane-1,2-diamine
CID 113409141
4-[2-(3-fluorophenyl)ethyl-methylamino]butanenitrile
CID 115232077
4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl-methylamino]butanenitrile
CID 115232083
3-[2-(2-methylphenyl)phenyl]propanenitrile
CID 90950416
4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanenitrile
CID 115231827
2,2-dimethyl-6-[methyl-[(2-methylphenyl)methyl]amino]hexanenitrile
CID 106709869
N'-methyl-N'-[2-(2-methylphenyl)ethyl]-N-(2-methylpropyl)ethane-1,2-diamine
CID 113409285
5-[(2-chlorophenyl)methyl-methylamino]pentanenitrile
CID 60692186
3-(2-methylphenyl)butanenitrile;3-(2-methylphenyl)propanenitrile
CID 159975245
5-[(2-methylphenyl)methylamino]pentanenitrile
CID 60695206
N-(2-cyanoethyl)-N-methyl-2-[methyl-[(2-methylphenyl)methyl]amino]acetamide
CID 60690747

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[2-(2-methylphenyl)ethyl]amino]butanenitrile?
The IUPAC name of 4-[methyl-[2-(2-methylphenyl)ethyl]amino]butanenitrile (CID 115232074) is 4-[methyl-[2-(2-methylphenyl)ethyl]amino]butanenitrile.
What is the SMILES notation for 4-[methyl-[2-(2-methylphenyl)ethyl]amino]butanenitrile?
The canonical SMILES for 4-[methyl-[2-(2-methylphenyl)ethyl]amino]butanenitrile is Cc1ccccc1CCN(C)CCCC#N.
What is the InChIKey of 4-[methyl-[2-(2-methylphenyl)ethyl]amino]butanenitrile?
The InChIKey is HJJJOJTWJWNQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2/c1-13-7-3-4-8-14(13)9-12-16(2)11-6-5-10-15/h3-4,7-8H,5-6,9,11-12H2,1-2H3.
What are the key properties of 4-[methyl-[2-(2-methylphenyl)ethyl]amino]butanenitrile?
4-[methyl-[2-(2-methylphenyl)ethyl]amino]butanenitrile has a molecular weight of 216.33 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[2-(2-methylphenyl)ethyl]amino]butanenitrile is sourced from PubChem (CID 115232074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).