3-bromo-4-[butyl(methyl)amino]benzonitrile

C12H15BrN2 — CID 82796941

IUPAC3-bromo-4-[butyl(methyl)amino]benzonitrile
SMILESCCCCN(C)c1ccc(C#N)cc1Br
InChIInChI=1S/C12H15BrN2/c1-3-4-7-15(2)12-6-5-10(9-14)8-11(12)13/h5-6,8H,3-4,7H2,1-2H3
InChIKeySMVBTERRCVIBQV-UHFFFAOYSA-N
MW267.17 g/mol
LogP3.56
Rot. Bonds4

About 3-bromo-4-[butyl(methyl)amino]benzonitrile

3-bromo-4-[butyl(methyl)amino]benzonitrile (PubChem CID 82796941) has the molecular formula C12H15BrN2 and a molecular weight of 267.17 g/mol. Its IUPAC name is 3-bromo-4-[butyl(methyl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[butyl(methyl)amino]benzonitrile
PubChem CID82796941
Molecular FormulaC12H15BrN2
Molecular Weight267.17 g/mol
Exact Mass266.04
IUPAC Name3-bromo-4-[butyl(methyl)amino]benzonitrile
SMILESCCCCN(C)c1ccc(C#N)cc1Br
InChIInChI=1S/C12H15BrN2/c1-3-4-7-15(2)12-6-5-10(9-14)8-11(12)13/h5-6,8H,3-4,7H2,1-2H3
InChIKeySMVBTERRCVIBQV-UHFFFAOYSA-N
XLogP3.56
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.17
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[butyl(methyl)amino]benzonitrile?
The IUPAC name of 3-bromo-4-[butyl(methyl)amino]benzonitrile (CID 82796941) is 3-bromo-4-[butyl(methyl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[butyl(methyl)amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[butyl(methyl)amino]benzonitrile is CCCCN(C)c1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-[butyl(methyl)amino]benzonitrile?
The InChIKey is SMVBTERRCVIBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2/c1-3-4-7-15(2)12-6-5-10(9-14)8-11(12)13/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 3-bromo-4-[butyl(methyl)amino]benzonitrile?
3-bromo-4-[butyl(methyl)amino]benzonitrile has a molecular weight of 267.17 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[butyl(methyl)amino]benzonitrile is sourced from PubChem (CID 82796941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).