3-(2-methylphenyl)butanenitrile;3-(2-methylphenyl)propanenitrile

C21H24N2 — CID 159975245

IUPAC3-(2-methylphenyl)butanenitrile;3-(2-methylphenyl)propanenitrile
SMILESCc1ccccc1C(C)CC#N.Cc1ccccc1CCC#N
InChIInChI=1S/C11H13N.C10H11N/c1-9-5-3-4-6-11(9)10(2)7-8-12;1-9-5-2-3-6-10(9)7-4-8-11/h3-6,10H,7H2,1-2H3;2-3,5-6H,4,7H2,1H3
InChIKeyOFBLNHVENFNXAE-UHFFFAOYSA-N
MW304.44 g/mol
LogP5.46
Rot. Bonds4

About 3-(2-methylphenyl)butanenitrile;3-(2-methylphenyl)propanenitrile

3-(2-methylphenyl)butanenitrile;3-(2-methylphenyl)propanenitrile (PubChem CID 159975245) has the molecular formula C21H24N2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 3-(2-methylphenyl)butanenitrile;3-(2-methylphenyl)propanenitrile.

Molecular Properties

Compound Name3-(2-methylphenyl)butanenitrile;3-(2-methylphenyl)propanenitrile
PubChem CID159975245
Molecular FormulaC21H24N2
Molecular Weight304.44 g/mol
Exact Mass304.19
IUPAC Name3-(2-methylphenyl)butanenitrile;3-(2-methylphenyl)propanenitrile
SMILESCc1ccccc1C(C)CC#N.Cc1ccccc1CCC#N
InChIInChI=1S/C11H13N.C10H11N/c1-9-5-3-4-6-11(9)10(2)7-8-12;1-9-5-2-3-6-10(9)7-4-8-11/h3-6,10H,7H2,1-2H3;2-3,5-6H,4,7H2,1H3
InChIKeyOFBLNHVENFNXAE-UHFFFAOYSA-N
XLogP5.46
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.44
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-(2-methylphenyl)butanenitrile
CID 135003945
3-[2-(1-cyanopropan-2-yl)-3-methylphenyl]butanenitrile
CID 141159483
3-[2-(2-methylphenyl)phenyl]propanenitrile
CID 90950416
4-[methyl-[2-(2-methylphenyl)ethyl]amino]butanenitrile
CID 115232074
3-[methyl-[(2-methylphenyl)methyl]amino]butanenitrile
CID 61360593
4-methyl-3-[(2-methylphenyl)methyl]pentanenitrile
CID 570616
5-(2-propan-2-ylphenyl)pentanenitrile
CID 141013076
3-[2-(2-methylphenyl)ethylamino]-3-phenylpropanenitrile
CID 79749127
4-[[(1S)-1-(2-methylphenyl)ethyl]amino]butanenitrile
CID 81374879
3-[2-[2-[2-(2-cyanoethyl)phenyl]ethynyl]phenyl]propanenitrile
CID 134843592
3-(2-ethylphenyl)propanenitrile
CID 66922465
3-[[2-amino-1-(2-methylphenyl)propyl]-methylamino]propanenitrile
CID 55018083

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)butanenitrile;3-(2-methylphenyl)propanenitrile?
The IUPAC name of 3-(2-methylphenyl)butanenitrile;3-(2-methylphenyl)propanenitrile (CID 159975245) is 3-(2-methylphenyl)butanenitrile;3-(2-methylphenyl)propanenitrile.
What is the SMILES notation for 3-(2-methylphenyl)butanenitrile;3-(2-methylphenyl)propanenitrile?
The canonical SMILES for 3-(2-methylphenyl)butanenitrile;3-(2-methylphenyl)propanenitrile is Cc1ccccc1C(C)CC#N.Cc1ccccc1CCC#N.
What is the InChIKey of 3-(2-methylphenyl)butanenitrile;3-(2-methylphenyl)propanenitrile?
The InChIKey is OFBLNHVENFNXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N.C10H11N/c1-9-5-3-4-6-11(9)10(2)7-8-12;1-9-5-2-3-6-10(9)7-4-8-11/h3-6,10H,7H2,1-2H3;2-3,5-6H,4,7H2,1H3.
What are the key properties of 3-(2-methylphenyl)butanenitrile;3-(2-methylphenyl)propanenitrile?
3-(2-methylphenyl)butanenitrile;3-(2-methylphenyl)propanenitrile has a molecular weight of 304.44 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)butanenitrile;3-(2-methylphenyl)propanenitrile is sourced from PubChem (CID 159975245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).