4-[3-(bromomethyl)phenyl]-2-methylbutanenitrile

C12H14BrN — CID 22615993

IUPAC4-[3-(bromomethyl)phenyl]-2-methylbutanenitrile
SMILESCC(C#N)CCc1cccc(CBr)c1
InChIInChI=1S/C12H14BrN/c1-10(9-14)5-6-11-3-2-4-12(7-11)8-13/h2-4,7,10H,5-6,8H2,1H3
InChIKeySOTIGHJPXZQMRL-UHFFFAOYSA-N
MW252.16 g/mol
LogP3.67
Rot. Bonds4

About 4-[3-(bromomethyl)phenyl]-2-methylbutanenitrile

4-[3-(bromomethyl)phenyl]-2-methylbutanenitrile (PubChem CID 22615993) has the molecular formula C12H14BrN and a molecular weight of 252.16 g/mol. Its IUPAC name is 4-[3-(bromomethyl)phenyl]-2-methylbutanenitrile.

Molecular Properties

Compound Name4-[3-(bromomethyl)phenyl]-2-methylbutanenitrile
PubChem CID22615993
Molecular FormulaC12H14BrN
Molecular Weight252.16 g/mol
Exact Mass251.03
IUPAC Name4-[3-(bromomethyl)phenyl]-2-methylbutanenitrile
SMILESCC(C#N)CCc1cccc(CBr)c1
InChIInChI=1S/C12H14BrN/c1-10(9-14)5-6-11-3-2-4-12(7-11)8-13/h2-4,7,10H,5-6,8H2,1H3
InChIKeySOTIGHJPXZQMRL-UHFFFAOYSA-N
XLogP3.67
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.16
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[3-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]-2-methylbutanenitrile
CID 14995198
1,3-bis(3-methylbutyl)benzene;ethane
CID 159024866
ethane;1-ethyl-3-(3-methylbutyl)benzene
CID 143683822
3-[3-(bromomethyl)phenyl]propan-1-ol
CID 139754880
1-(3-methylbutyl)-3-(2-phenylethyl)benzene
CID 170689671
zinc 3-(bromomethyl)benzonitrile
CID 18999076
1-(bromomethyl)-3-(3-methoxypropyl)benzene
CID 59382337
3-(3-methylpentyl)benzonitrile
CID 57198276
4-[4-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]-2-methylbutanenitrile
CID 14995199
2-[2-[4-(3-bromophenyl)butan-2-yloxy]phenyl]acetonitrile
CID 54464314
[3-(bromomethyl)phenyl]methanamine
CID 67540206
1,3-bis(3-bromopropyl)benzene;ethane
CID 155596477

Frequently Asked Questions

What is the IUPAC name of 4-[3-(bromomethyl)phenyl]-2-methylbutanenitrile?
The IUPAC name of 4-[3-(bromomethyl)phenyl]-2-methylbutanenitrile (CID 22615993) is 4-[3-(bromomethyl)phenyl]-2-methylbutanenitrile.
What is the SMILES notation for 4-[3-(bromomethyl)phenyl]-2-methylbutanenitrile?
The canonical SMILES for 4-[3-(bromomethyl)phenyl]-2-methylbutanenitrile is CC(C#N)CCc1cccc(CBr)c1.
What is the InChIKey of 4-[3-(bromomethyl)phenyl]-2-methylbutanenitrile?
The InChIKey is SOTIGHJPXZQMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN/c1-10(9-14)5-6-11-3-2-4-12(7-11)8-13/h2-4,7,10H,5-6,8H2,1H3.
What are the key properties of 4-[3-(bromomethyl)phenyl]-2-methylbutanenitrile?
4-[3-(bromomethyl)phenyl]-2-methylbutanenitrile has a molecular weight of 252.16 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(bromomethyl)phenyl]-2-methylbutanenitrile is sourced from PubChem (CID 22615993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).