3-(4-bromo-2-methylanilino)-2-methylpropanoic acid

C11H14BrNO2 — CID 43538414

IUPAC3-(4-bromo-2-methylanilino)-2-methylpropanoic acid
SMILESCc1cc(Br)ccc1NCC(C)C(=O)O
InChIInChI=1S/C11H14BrNO2/c1-7-5-9(12)3-4-10(7)13-6-8(2)11(14)15/h3-5,8,13H,6H2,1-2H3,(H,14,15)
InChIKeyRLVHBNXDBBKSLN-UHFFFAOYSA-N
MW272.14 g/mol
LogP2.89
Rot. Bonds4

About 3-(4-bromo-2-methylanilino)-2-methylpropanoic acid

3-(4-bromo-2-methylanilino)-2-methylpropanoic acid (PubChem CID 43538414) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is 3-(4-bromo-2-methylanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-bromo-2-methylanilino)-2-methylpropanoic acid
PubChem CID43538414
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Name3-(4-bromo-2-methylanilino)-2-methylpropanoic acid
SMILESCc1cc(Br)ccc1NCC(C)C(=O)O
InChIInChI=1S/C11H14BrNO2/c1-7-5-9(12)3-4-10(7)13-6-8(2)11(14)15/h3-5,8,13H,6H2,1-2H3,(H,14,15)
InChIKeyRLVHBNXDBBKSLN-UHFFFAOYSA-N
XLogP2.89
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-acetamido-3-(4-bromo-2-methylanilino)propanoate
CID 103232313
3-(5-bromo-2-nitroanilino)-2-methylpropanoic acid
CID 65341666
2-(4-bromo-2-methylanilino)-N-propan-2-ylacetamide
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N-(4-bromo-2-methylphenyl)-2-methylbutanediamide
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2-[(4-bromo-2-methylphenyl)carbamoyl]butanoic acid
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(E)-4-(4-bromo-2-methylanilino)but-2-enoic acid
CID 103232295
2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoic acid
CID 115219286
2-methyl-3-(2,4,6-tribromoanilino)propanoic acid
CID 43538626
4-bromo-N-ethyl-2-methylaniline
CID 23053407
2-[2-[(4-bromo-2-methylanilino)methyl]phenyl]acetic acid
CID 115461411
(2R)-N-(4-bromo-2-methylphenyl)-2-methylpentanamide
CID 884269
2-acetamido-3-(5-bromo-2-fluoroanilino)propanoic acid
CID 64582664

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-methylanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(4-bromo-2-methylanilino)-2-methylpropanoic acid (CID 43538414) is 3-(4-bromo-2-methylanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-bromo-2-methylanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(4-bromo-2-methylanilino)-2-methylpropanoic acid is Cc1cc(Br)ccc1NCC(C)C(=O)O.
What is the InChIKey of 3-(4-bromo-2-methylanilino)-2-methylpropanoic acid?
The InChIKey is RLVHBNXDBBKSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-7-5-9(12)3-4-10(7)13-6-8(2)11(14)15/h3-5,8,13H,6H2,1-2H3,(H,14,15).
What are the key properties of 3-(4-bromo-2-methylanilino)-2-methylpropanoic acid?
3-(4-bromo-2-methylanilino)-2-methylpropanoic acid has a molecular weight of 272.14 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-methylanilino)-2-methylpropanoic acid is sourced from PubChem (CID 43538414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).