4-methyl-3-[(2-methylphenyl)methyl]pentanenitrile

C14H19N — CID 570616

IUPAC4-methyl-3-[(2-methylphenyl)methyl]pentanenitrile
SMILESCc1ccccc1CC(CC#N)C(C)C
InChIInChI=1S/C14H19N/c1-11(2)13(8-9-15)10-14-7-5-4-6-12(14)3/h4-7,11,13H,8,10H2,1-3H3
InChIKeyLBKNKEOXPLZTBN-UHFFFAOYSA-N
MW201.31 g/mol
LogP3.72
Rot. Bonds4

About 4-methyl-3-[(2-methylphenyl)methyl]pentanenitrile

4-methyl-3-[(2-methylphenyl)methyl]pentanenitrile (PubChem CID 570616) has the molecular formula C14H19N and a molecular weight of 201.31 g/mol. Its IUPAC name is 4-methyl-3-[(2-methylphenyl)methyl]pentanenitrile.

Molecular Properties

Compound Name4-methyl-3-[(2-methylphenyl)methyl]pentanenitrile
PubChem CID570616
Molecular FormulaC14H19N
Molecular Weight201.31 g/mol
Exact Mass201.15
IUPAC Name4-methyl-3-[(2-methylphenyl)methyl]pentanenitrile
SMILESCc1ccccc1CC(CC#N)C(C)C
InChIInChI=1S/C14H19N/c1-11(2)13(8-9-15)10-14-7-5-4-6-12(14)3/h4-7,11,13H,8,10H2,1-3H3
InChIKeyLBKNKEOXPLZTBN-UHFFFAOYSA-N
XLogP3.72
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[2-(chloromethyl)-3-methylbutyl]-2-methylbenzene
CID 66036572
methane;1-methyl-2-(2-methylpropyl)benzene
CID 142148493
3-methyl-2-[(2-methylphenyl)methyl]-N-propan-2-ylbutan-1-amine
CID 62529551
3-[methyl-[(2-methylphenyl)methyl]amino]butanenitrile
CID 61360593
3-(2-methylphenyl)butanenitrile;3-(2-methylphenyl)propanenitrile
CID 159975245
1-methyl-2-(2-methylbut-3-ynyl)benzene
CID 123657846
(3R)-3-(2-methylphenyl)butanenitrile
CID 135003945
N-(1-cyanopropan-2-yl)-N-methyl-2-(2-methylphenyl)acetamide
CID 63224539
N-(2-methoxyethyl)-3-methyl-2-[(2-methylphenyl)methyl]butan-1-amine
CID 62718997
3-[(2-methylphenyl)methylamino]-3-phenylpropanenitrile
CID 55117724
N-(1-cyanobutan-2-yl)-2-(2-methylphenyl)acetamide
CID 62645818
3-[2-(2-methylphenyl)ethylamino]-3-phenylpropanenitrile
CID 79749127

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(2-methylphenyl)methyl]pentanenitrile?
The IUPAC name of 4-methyl-3-[(2-methylphenyl)methyl]pentanenitrile (CID 570616) is 4-methyl-3-[(2-methylphenyl)methyl]pentanenitrile.
What is the SMILES notation for 4-methyl-3-[(2-methylphenyl)methyl]pentanenitrile?
The canonical SMILES for 4-methyl-3-[(2-methylphenyl)methyl]pentanenitrile is Cc1ccccc1CC(CC#N)C(C)C.
What is the InChIKey of 4-methyl-3-[(2-methylphenyl)methyl]pentanenitrile?
The InChIKey is LBKNKEOXPLZTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N/c1-11(2)13(8-9-15)10-14-7-5-4-6-12(14)3/h4-7,11,13H,8,10H2,1-3H3.
What are the key properties of 4-methyl-3-[(2-methylphenyl)methyl]pentanenitrile?
4-methyl-3-[(2-methylphenyl)methyl]pentanenitrile has a molecular weight of 201.31 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(2-methylphenyl)methyl]pentanenitrile is sourced from PubChem (CID 570616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).