3-(2-methylpropyl)benzonitrile

C11H13N — CID 19024755

IUPAC3-(2-methylpropyl)benzonitrile
SMILESCC(C)Cc1cccc(C#N)c1
InChIInChI=1S/C11H13N/c1-9(2)6-10-4-3-5-11(7-10)8-12/h3-5,7,9H,6H2,1-2H3
InChIKeyPLNWXXCXNUVHTE-UHFFFAOYSA-N
MW159.23 g/mol
LogP2.76
Rot. Bonds2

About 3-(2-methylpropyl)benzonitrile

3-(2-methylpropyl)benzonitrile (PubChem CID 19024755) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is 3-(2-methylpropyl)benzonitrile.

Molecular Properties

Compound Name3-(2-methylpropyl)benzonitrile
PubChem CID19024755
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC Name3-(2-methylpropyl)benzonitrile
SMILESCC(C)Cc1cccc(C#N)c1
InChIInChI=1S/C11H13N/c1-9(2)6-10-4-3-5-11(7-10)8-12/h3-5,7,9H,6H2,1-2H3
InChIKeyPLNWXXCXNUVHTE-UHFFFAOYSA-N
XLogP2.76
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(2R)-2-aminopropyl]benzonitrile
CID 130739273
3-(2-fluoropropyl)benzonitrile
CID 117276196
3-(2-methylbutyl)benzonitrile
CID 56618618
3-(2-methyl-3-oxohexyl)benzonitrile
CID 54500073
3-(3-methylbutylsulfanylmethyl)benzonitrile
CID 82178223
3-propylbenzonitrile
CID 18415311
3-[2-(propan-2-ylamino)ethyl]benzonitrile
CID 64865789
3-(3-methylpentyl)benzonitrile
CID 57198276
3-(phosphanylmethyl)benzonitrile
CID 143041927
3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile
CID 113224473
N-[2-(3-cyanophenyl)-1-iodoethyl]-2-methylpropanamide
CID 118978563
3-[amino(dideuterio)methyl]benzonitrile
CID 175940436

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)benzonitrile?
The IUPAC name of 3-(2-methylpropyl)benzonitrile (CID 19024755) is 3-(2-methylpropyl)benzonitrile.
What is the SMILES notation for 3-(2-methylpropyl)benzonitrile?
The canonical SMILES for 3-(2-methylpropyl)benzonitrile is CC(C)Cc1cccc(C#N)c1.
What is the InChIKey of 3-(2-methylpropyl)benzonitrile?
The InChIKey is PLNWXXCXNUVHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N/c1-9(2)6-10-4-3-5-11(7-10)8-12/h3-5,7,9H,6H2,1-2H3.
What are the key properties of 3-(2-methylpropyl)benzonitrile?
3-(2-methylpropyl)benzonitrile has a molecular weight of 159.23 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)benzonitrile is sourced from PubChem (CID 19024755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).