4-methyl-3-(3-methylphenyl)pentanenitrile

C13H17N — CID 83684447

IUPAC4-methyl-3-(3-methylphenyl)pentanenitrile
SMILESCc1cccc(C(CC#N)C(C)C)c1
InChIInChI=1S/C13H17N/c1-10(2)13(7-8-14)12-6-4-5-11(3)9-12/h4-6,9-10,13H,7H2,1-3H3
InChIKeyFZIVGDFSKXOFFC-UHFFFAOYSA-N
MW187.29 g/mol
LogP3.65
Rot. Bonds3

About 4-methyl-3-(3-methylphenyl)pentanenitrile

4-methyl-3-(3-methylphenyl)pentanenitrile (PubChem CID 83684447) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 4-methyl-3-(3-methylphenyl)pentanenitrile.

Molecular Properties

Compound Name4-methyl-3-(3-methylphenyl)pentanenitrile
PubChem CID83684447
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name4-methyl-3-(3-methylphenyl)pentanenitrile
SMILESCc1cccc(C(CC#N)C(C)C)c1
InChIInChI=1S/C13H17N/c1-10(2)13(7-8-14)12-6-4-5-11(3)9-12/h4-6,9-10,13H,7H2,1-3H3
InChIKeyFZIVGDFSKXOFFC-UHFFFAOYSA-N
XLogP3.65
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3S)-3-(3-methylphenyl)butanenitrile
CID 102340136
3-(3-methylphenyl)pentanedinitrile
CID 20546281
1-(1-bromo-3-methylbutan-2-yl)-3-methylbenzene
CID 79019345
(3S)-3-amino-3-(3-methylphenyl)propanenitrile;hydrochloride
CID 171260081
1-[(3S)-1-methoxy-4-methylpentan-3-yl]-3-methylbenzene
CID 155032957
N-ethyl-3-methyl-2-(3-methylphenyl)butan-1-amine
CID 66244260
2-bromo-2-(3-methylphenyl)acetonitrile
CID 58786600
2,2-bis(3-methylphenyl)acetonitrile
CID 71128021
3-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanenitrile
CID 81360357
3-(3-methylphenyl)pentan-2-ol
CID 130543430
2-[amino-(3-methylphenyl)methyl]-3-methylbutanenitrile
CID 116946394
(2S)-2-hydroxy-2-(3-methylphenyl)acetonitrile
CID 12717592

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(3-methylphenyl)pentanenitrile?
The IUPAC name of 4-methyl-3-(3-methylphenyl)pentanenitrile (CID 83684447) is 4-methyl-3-(3-methylphenyl)pentanenitrile.
What is the SMILES notation for 4-methyl-3-(3-methylphenyl)pentanenitrile?
The canonical SMILES for 4-methyl-3-(3-methylphenyl)pentanenitrile is Cc1cccc(C(CC#N)C(C)C)c1.
What is the InChIKey of 4-methyl-3-(3-methylphenyl)pentanenitrile?
The InChIKey is FZIVGDFSKXOFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-10(2)13(7-8-14)12-6-4-5-11(3)9-12/h4-6,9-10,13H,7H2,1-3H3.
What are the key properties of 4-methyl-3-(3-methylphenyl)pentanenitrile?
4-methyl-3-(3-methylphenyl)pentanenitrile has a molecular weight of 187.29 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(3-methylphenyl)pentanenitrile is sourced from PubChem (CID 83684447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).