2-(3,4-dimethylanilino)-4-methylpentanenitrile

C14H20N2 — CID 82127096

IUPAC2-(3,4-dimethylanilino)-4-methylpentanenitrile
SMILESCc1ccc(NC(C#N)CC(C)C)cc1C
InChIInChI=1S/C14H20N2/c1-10(2)7-14(9-15)16-13-6-5-11(3)12(4)8-13/h5-6,8,10,14,16H,7H2,1-4H3
InChIKeyAIVPWDKXZYPDFJ-UHFFFAOYSA-N
MW216.33 g/mol
LogP3.65
Rot. Bonds4

About 2-(3,4-dimethylanilino)-4-methylpentanenitrile

2-(3,4-dimethylanilino)-4-methylpentanenitrile (PubChem CID 82127096) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 2-(3,4-dimethylanilino)-4-methylpentanenitrile.

Molecular Properties

Compound Name2-(3,4-dimethylanilino)-4-methylpentanenitrile
PubChem CID82127096
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name2-(3,4-dimethylanilino)-4-methylpentanenitrile
SMILESCc1ccc(NC(C#N)CC(C)C)cc1C
InChIInChI=1S/C14H20N2/c1-10(2)7-14(9-15)16-13-6-5-11(3)12(4)8-13/h5-6,8,10,14,16H,7H2,1-4H3
InChIKeyAIVPWDKXZYPDFJ-UHFFFAOYSA-N
XLogP3.65
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,6-dimethylanilino)-4-methylpentanenitrile
CID 82127098
2-(3-methoxyanilino)-4-methylpentanenitrile
CID 60990472
2-(4-fluoro-3-methylanilino)butanenitrile
CID 62811200
2-(3,4-dimethylanilino)-4-methylpentanoic acid
CID 82129445
3-fluoro-4-methyl-N-(4-methylpentan-2-yl)aniline
CID 43098407
3-cyano-N-(3,4-dimethylphenyl)butanamide
CID 82113806
3-(3,4-dimethylanilino)-3-phenylpropanenitrile
CID 55117815
2-(4-ethyl-3-methylanilino)propanenitrile
CID 130495587
N-(1-cyclopentylethyl)-3,4-dimethylaniline
CID 62634053
3-(3,4-dimethylanilino)butanoic acid
CID 12999033
2-[4-methyl-3-(trifluoromethyl)anilino]propanenitrile
CID 60706592
3-(2,6-dimethylheptan-4-ylamino)-4-methylbenzonitrile
CID 63477609

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylanilino)-4-methylpentanenitrile?
The IUPAC name of 2-(3,4-dimethylanilino)-4-methylpentanenitrile (CID 82127096) is 2-(3,4-dimethylanilino)-4-methylpentanenitrile.
What is the SMILES notation for 2-(3,4-dimethylanilino)-4-methylpentanenitrile?
The canonical SMILES for 2-(3,4-dimethylanilino)-4-methylpentanenitrile is Cc1ccc(NC(C#N)CC(C)C)cc1C.
What is the InChIKey of 2-(3,4-dimethylanilino)-4-methylpentanenitrile?
The InChIKey is AIVPWDKXZYPDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2/c1-10(2)7-14(9-15)16-13-6-5-11(3)12(4)8-13/h5-6,8,10,14,16H,7H2,1-4H3.
What are the key properties of 2-(3,4-dimethylanilino)-4-methylpentanenitrile?
2-(3,4-dimethylanilino)-4-methylpentanenitrile has a molecular weight of 216.33 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylanilino)-4-methylpentanenitrile is sourced from PubChem (CID 82127096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).