5-(2,3-dimethylanilino)-4,4-dimethylpentanenitrile

C15H22N2 — CID 113346785

IUPAC5-(2,3-dimethylanilino)-4,4-dimethylpentanenitrile
SMILESCc1cccc(NCC(C)(C)CCC#N)c1C
InChIInChI=1S/C15H22N2/c1-12-7-5-8-14(13(12)2)17-11-15(3,4)9-6-10-16/h5,7-8,17H,6,9,11H2,1-4H3
InChIKeyQSPOQCYBMZIUPU-UHFFFAOYSA-N
MW230.35 g/mol
LogP4.05
Rot. Bonds5

About 5-(2,3-dimethylanilino)-4,4-dimethylpentanenitrile

5-(2,3-dimethylanilino)-4,4-dimethylpentanenitrile (PubChem CID 113346785) has the molecular formula C15H22N2 and a molecular weight of 230.35 g/mol. Its IUPAC name is 5-(2,3-dimethylanilino)-4,4-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(2,3-dimethylanilino)-4,4-dimethylpentanenitrile
PubChem CID113346785
Molecular FormulaC15H22N2
Molecular Weight230.35 g/mol
Exact Mass230.18
IUPAC Name5-(2,3-dimethylanilino)-4,4-dimethylpentanenitrile
SMILESCc1cccc(NCC(C)(C)CCC#N)c1C
InChIInChI=1S/C15H22N2/c1-12-7-5-8-14(13(12)2)17-11-15(3,4)9-6-10-16/h5,7-8,17H,6,9,11H2,1-4H3
InChIKeyQSPOQCYBMZIUPU-UHFFFAOYSA-N
XLogP4.05
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4,4-dimethyl-5-(3-methylanilino)pentanenitrile
CID 115671109
5-(2-fluoro-5-methylanilino)-4,4-dimethylpentanenitrile
CID 113342585
5-(2,4-dimethoxyanilino)-4,4-dimethylpentanenitrile
CID 115884039
5-[(1,5-dimethylpyrazol-3-yl)amino]-4,4-dimethylpentanenitrile
CID 115751673
2-[(2,3-dimethylanilino)methyl]benzonitrile
CID 28585691
2-methyl-3-(2,2,2-trifluoroethylamino)benzonitrile
CID 151389625
methyl 3-[(4-cyano-2,2-dimethylbutyl)amino]benzoate
CID 115884782
4,4-dimethyl-5-[(1-methylpyrazol-4-yl)amino]pentanenitrile
CID 115653208
N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]methanesulfonamide
CID 115743549
3-[(4-cyano-2,2-dimethylbutyl)amino]-N,N-dimethylbenzamide
CID 115743562
4,4-dimethyl-5-[2-(3-methylphenoxy)ethylamino]pentanenitrile
CID 115651546
5-[1-(3-bromophenyl)ethylamino]-4,4-dimethylpentanenitrile
CID 113489727

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethylanilino)-4,4-dimethylpentanenitrile?
The IUPAC name of 5-(2,3-dimethylanilino)-4,4-dimethylpentanenitrile (CID 113346785) is 5-(2,3-dimethylanilino)-4,4-dimethylpentanenitrile.
What is the SMILES notation for 5-(2,3-dimethylanilino)-4,4-dimethylpentanenitrile?
The canonical SMILES for 5-(2,3-dimethylanilino)-4,4-dimethylpentanenitrile is Cc1cccc(NCC(C)(C)CCC#N)c1C.
What is the InChIKey of 5-(2,3-dimethylanilino)-4,4-dimethylpentanenitrile?
The InChIKey is QSPOQCYBMZIUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2/c1-12-7-5-8-14(13(12)2)17-11-15(3,4)9-6-10-16/h5,7-8,17H,6,9,11H2,1-4H3.
What are the key properties of 5-(2,3-dimethylanilino)-4,4-dimethylpentanenitrile?
5-(2,3-dimethylanilino)-4,4-dimethylpentanenitrile has a molecular weight of 230.35 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethylanilino)-4,4-dimethylpentanenitrile is sourced from PubChem (CID 113346785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).