3-(2-bromo-N-methylanilino)butanenitrile

C11H13BrN2 — CID 82119794

IUPAC3-(2-bromo-N-methylanilino)butanenitrile
SMILESCC(CC#N)N(C)c1ccccc1Br
InChIInChI=1S/C11H13BrN2/c1-9(7-8-13)14(2)11-6-4-3-5-10(11)12/h3-6,9H,7H2,1-2H3
InChIKeyYYLWVGSSASNLMU-UHFFFAOYSA-N
MW253.14 g/mol
LogP3.19
Rot. Bonds3

About 3-(2-bromo-N-methylanilino)butanenitrile

3-(2-bromo-N-methylanilino)butanenitrile (PubChem CID 82119794) has the molecular formula C11H13BrN2 and a molecular weight of 253.14 g/mol. Its IUPAC name is 3-(2-bromo-N-methylanilino)butanenitrile.

Molecular Properties

Compound Name3-(2-bromo-N-methylanilino)butanenitrile
PubChem CID82119794
Molecular FormulaC11H13BrN2
Molecular Weight253.14 g/mol
Exact Mass252.03
IUPAC Name3-(2-bromo-N-methylanilino)butanenitrile
SMILESCC(CC#N)N(C)c1ccccc1Br
InChIInChI=1S/C11H13BrN2/c1-9(7-8-13)14(2)11-6-4-3-5-10(11)12/h3-6,9H,7H2,1-2H3
InChIKeyYYLWVGSSASNLMU-UHFFFAOYSA-N
XLogP3.19
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(2-bromo-N-methylanilino)butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(chloromethyl)-N-methylanilino]butanenitrile
CID 63223475
3-(3-chloro-N,2-dimethylanilino)butanenitrile
CID 82114706
3-[(3-bromo-4-pyridinyl)-methylamino]butanenitrile
CID 104776572
2-N-(2-bromophenyl)-2-N-methylpropane-1,2-diamine
CID 82021054
3-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]butanenitrile
CID 55175690
3-(2-amino-5-bromo-N-methylanilino)butanenitrile
CID 65342249
2-bromo-N-methyl-N-propan-2-ylaniline
CID 53401387
3-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]butanenitrile
CID 82970578
3-[2-(1-aminoethyl)-3-methoxy-N-methylanilino]butanenitrile
CID 113389009
2-amino-3-[1-cyanopropan-2-yl(methyl)amino]benzoic acid
CID 115546069
3-(5-bromo-N-methyl-2-nitroanilino)butanenitrile
CID 65341860
3-(N,4-dimethylanilino)butanenitrile
CID 82111722

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-N-methylanilino)butanenitrile?
The IUPAC name of 3-(2-bromo-N-methylanilino)butanenitrile (CID 82119794) is 3-(2-bromo-N-methylanilino)butanenitrile.
What is the SMILES notation for 3-(2-bromo-N-methylanilino)butanenitrile?
The canonical SMILES for 3-(2-bromo-N-methylanilino)butanenitrile is CC(CC#N)N(C)c1ccccc1Br.
What is the InChIKey of 3-(2-bromo-N-methylanilino)butanenitrile?
The InChIKey is YYLWVGSSASNLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2/c1-9(7-8-13)14(2)11-6-4-3-5-10(11)12/h3-6,9H,7H2,1-2H3.
What are the key properties of 3-(2-bromo-N-methylanilino)butanenitrile?
3-(2-bromo-N-methylanilino)butanenitrile has a molecular weight of 253.14 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-N-methylanilino)butanenitrile is sourced from PubChem (CID 82119794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).