3-(4-bromo-N-methylanilino)butanoic acid

C11H14BrNO2 — CID 82123920

IUPAC3-(4-bromo-N-methylanilino)butanoic acid
SMILESCC(CC(=O)O)N(C)c1ccc(Br)cc1
InChIInChI=1S/C11H14BrNO2/c1-8(7-11(14)15)13(2)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,14,15)
InChIKeyXLYWEJRNIUFJHO-UHFFFAOYSA-N
MW272.14 g/mol
LogP2.75
Rot. Bonds4

About 3-(4-bromo-N-methylanilino)butanoic acid

3-(4-bromo-N-methylanilino)butanoic acid (PubChem CID 82123920) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is 3-(4-bromo-N-methylanilino)butanoic acid.

Molecular Properties

Compound Name3-(4-bromo-N-methylanilino)butanoic acid
PubChem CID82123920
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Name3-(4-bromo-N-methylanilino)butanoic acid
SMILESCC(CC(=O)O)N(C)c1ccc(Br)cc1
InChIInChI=1S/C11H14BrNO2/c1-8(7-11(14)15)13(2)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,14,15)
InChIKeyXLYWEJRNIUFJHO-UHFFFAOYSA-N
XLogP2.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(N-methylanilino)butanoic acid
CID 72755664
3-(N-methyl-4-propan-2-yloxyanilino)butanoic acid
CID 112510494
(2R)-2-(4-bromo-N-methylanilino)propanoic acid
CID 100519053
3-(N,3-dimethylanilino)butanoic acid
CID 82112997
4-(N-methylanilino)pentan-2-one
CID 64697699
3-(4-bromophenyl)-3-[methyl(propan-2-yl)amino]propanoic acid
CID 140629610
3-(4-bromo-N-propan-2-ylanilino)-2-methylpropanoic acid
CID 82318715
3-(4-bromophenyl)-3-(diethylamino)propanoic acid
CID 64527008
3-[methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoic acid
CID 117042149
3-[2-(4-bromophenoxy)ethyl-ethylamino]butanoic acid
CID 62827483
3-[methyl-(1-methyl-2-oxo-3H-indol-5-yl)amino]butanoic acid
CID 117042109
3-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]butanoic acid
CID 117042147

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-N-methylanilino)butanoic acid?
The IUPAC name of 3-(4-bromo-N-methylanilino)butanoic acid (CID 82123920) is 3-(4-bromo-N-methylanilino)butanoic acid.
What is the SMILES notation for 3-(4-bromo-N-methylanilino)butanoic acid?
The canonical SMILES for 3-(4-bromo-N-methylanilino)butanoic acid is CC(CC(=O)O)N(C)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromo-N-methylanilino)butanoic acid?
The InChIKey is XLYWEJRNIUFJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-8(7-11(14)15)13(2)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,14,15).
What are the key properties of 3-(4-bromo-N-methylanilino)butanoic acid?
3-(4-bromo-N-methylanilino)butanoic acid has a molecular weight of 272.14 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-N-methylanilino)butanoic acid is sourced from PubChem (CID 82123920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).