2-(2-bromo-4-methylanilino)-4-methylpentanoic acid

C13H18BrNO2 — CID 82135184

IUPAC2-(2-bromo-4-methylanilino)-4-methylpentanoic acid
SMILESCc1ccc(NC(CC(C)C)C(=O)O)c(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-8(2)6-12(13(16)17)15-11-5-4-9(3)7-10(11)14/h4-5,7-8,12,15H,6H2,1-3H3,(H,16,17)
InChIKeyFVEBFFDXBVANEK-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.67
Rot. Bonds5

About 2-(2-bromo-4-methylanilino)-4-methylpentanoic acid

2-(2-bromo-4-methylanilino)-4-methylpentanoic acid (PubChem CID 82135184) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 2-(2-bromo-4-methylanilino)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(2-bromo-4-methylanilino)-4-methylpentanoic acid
PubChem CID82135184
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name2-(2-bromo-4-methylanilino)-4-methylpentanoic acid
SMILESCc1ccc(NC(CC(C)C)C(=O)O)c(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-8(2)6-12(13(16)17)15-11-5-4-9(3)7-10(11)14/h4-5,7-8,12,15H,6H2,1-3H3,(H,16,17)
InChIKeyFVEBFFDXBVANEK-UHFFFAOYSA-N
XLogP3.67
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(2-bromo-4-methylanilino)pentanoic acid
CID 40788533
(2R)-2-[(2-bromo-4-methylphenyl)methylamino]-4-methylpentanoic acid
CID 120511341
(2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82767019
2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentanoic acid
CID 65482829
(2R)-2-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975802
2-(2-bromo-4-methylanilino)-2-phenylacetic acid
CID 103231663
(2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 945244
2-bromo-4-methyl-N-(3-methylbutan-2-yl)aniline
CID 43099892
2-amino-3-(2-bromo-4-methylanilino)propanoic acid
CID 103231660
(2S)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61183786
(2S)-2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanoic acid
CID 107565893
(2S)-2-[(2-fluoro-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61196510

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylanilino)-4-methylpentanoic acid?
The IUPAC name of 2-(2-bromo-4-methylanilino)-4-methylpentanoic acid (CID 82135184) is 2-(2-bromo-4-methylanilino)-4-methylpentanoic acid.
What is the SMILES notation for 2-(2-bromo-4-methylanilino)-4-methylpentanoic acid?
The canonical SMILES for 2-(2-bromo-4-methylanilino)-4-methylpentanoic acid is Cc1ccc(NC(CC(C)C)C(=O)O)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylanilino)-4-methylpentanoic acid?
The InChIKey is FVEBFFDXBVANEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-8(2)6-12(13(16)17)15-11-5-4-9(3)7-10(11)14/h4-5,7-8,12,15H,6H2,1-3H3,(H,16,17).
What are the key properties of 2-(2-bromo-4-methylanilino)-4-methylpentanoic acid?
2-(2-bromo-4-methylanilino)-4-methylpentanoic acid has a molecular weight of 300.20 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylanilino)-4-methylpentanoic acid is sourced from PubChem (CID 82135184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).