3-(2-amino-5-bromo-N-methylanilino)butanenitrile

C11H14BrN3 — CID 65342249

IUPAC3-(2-amino-5-bromo-N-methylanilino)butanenitrile
SMILESCC(CC#N)N(C)c1cc(Br)ccc1N
InChIInChI=1S/C11H14BrN3/c1-8(5-6-13)15(2)11-7-9(12)3-4-10(11)14/h3-4,7-8H,5,14H2,1-2H3
InChIKeyUNFLWHCLUJGZDH-UHFFFAOYSA-N
MW268.16 g/mol
LogP2.77
Rot. Bonds3

About 3-(2-amino-5-bromo-N-methylanilino)butanenitrile

3-(2-amino-5-bromo-N-methylanilino)butanenitrile (PubChem CID 65342249) has the molecular formula C11H14BrN3 and a molecular weight of 268.16 g/mol. Its IUPAC name is 3-(2-amino-5-bromo-N-methylanilino)butanenitrile.

Molecular Properties

Compound Name3-(2-amino-5-bromo-N-methylanilino)butanenitrile
PubChem CID65342249
Molecular FormulaC11H14BrN3
Molecular Weight268.16 g/mol
Exact Mass267.04
IUPAC Name3-(2-amino-5-bromo-N-methylanilino)butanenitrile
SMILESCC(CC#N)N(C)c1cc(Br)ccc1N
InChIInChI=1S/C11H14BrN3/c1-8(5-6-13)15(2)11-7-9(12)3-4-10(11)14/h3-4,7-8H,5,14H2,1-2H3
InChIKeyUNFLWHCLUJGZDH-UHFFFAOYSA-N
XLogP2.77
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.16
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromo-N-methyl-2-nitroanilino)butanenitrile
CID 65341860
3-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]butanenitrile
CID 82970578
3-(2-amino-N,4-dimethylanilino)butanenitrile
CID 63225776
3-(2-bromo-N-methylanilino)butanenitrile
CID 82119794
3-[(3-amino-5-bromo-2-pyridinyl)-methylamino]butanenitrile
CID 63225630
4-bromo-2-N-methyl-2-N-(2-methylpropyl)benzene-1,2-diamine
CID 65343114
3-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]butanenitrile
CID 55175690
3-(4-amino-5-chloro-N,2-dimethylanilino)butanenitrile
CID 115554948
3-(2-amino-N-methyl-4-methylsulfonylanilino)butanenitrile
CID 63223014
3-amino-4-[1-cyanopropan-2-yl(methyl)amino]benzoic acid
CID 63228412
2-N-(5-bromo-2-methylphenyl)-2-N-methylpropane-1,2-diamine
CID 117039939
3-[(3-bromo-4-pyridinyl)-methylamino]butanenitrile
CID 104776572

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-bromo-N-methylanilino)butanenitrile?
The IUPAC name of 3-(2-amino-5-bromo-N-methylanilino)butanenitrile (CID 65342249) is 3-(2-amino-5-bromo-N-methylanilino)butanenitrile.
What is the SMILES notation for 3-(2-amino-5-bromo-N-methylanilino)butanenitrile?
The canonical SMILES for 3-(2-amino-5-bromo-N-methylanilino)butanenitrile is CC(CC#N)N(C)c1cc(Br)ccc1N.
What is the InChIKey of 3-(2-amino-5-bromo-N-methylanilino)butanenitrile?
The InChIKey is UNFLWHCLUJGZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3/c1-8(5-6-13)15(2)11-7-9(12)3-4-10(11)14/h3-4,7-8H,5,14H2,1-2H3.
What are the key properties of 3-(2-amino-5-bromo-N-methylanilino)butanenitrile?
3-(2-amino-5-bromo-N-methylanilino)butanenitrile has a molecular weight of 268.16 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-bromo-N-methylanilino)butanenitrile is sourced from PubChem (CID 65342249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).