2-(3-bromoanilino)-4-methylpentanoic acid

C12H16BrNO2 — CID 60993001

IUPAC2-(3-bromoanilino)-4-methylpentanoic acid
SMILESCC(C)CC(Nc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C12H16BrNO2/c1-8(2)6-11(12(15)16)14-10-5-3-4-9(13)7-10/h3-5,7-8,11,14H,6H2,1-2H3,(H,15,16)
InChIKeyJOUSCKUQKDOCBJ-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.36
Rot. Bonds5

About 2-(3-bromoanilino)-4-methylpentanoic acid

2-(3-bromoanilino)-4-methylpentanoic acid (PubChem CID 60993001) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 2-(3-bromoanilino)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(3-bromoanilino)-4-methylpentanoic acid
PubChem CID60993001
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name2-(3-bromoanilino)-4-methylpentanoic acid
SMILESCC(C)CC(Nc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C12H16BrNO2/c1-8(2)6-11(12(15)16)14-10-5-3-4-9(13)7-10/h3-5,7-8,11,14H,6H2,1-2H3,(H,15,16)
InChIKeyJOUSCKUQKDOCBJ-UHFFFAOYSA-N
XLogP3.36
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromoanilino)-3-phenylpropanoic acid
CID 54890868
2-(3,4-dimethylanilino)-4-methylpentanoic acid
CID 82129445
2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentanoic acid
CID 65482829
2-(3-bromoanilino)-3-hydroxypropanamide
CID 104711177
(2R)-4-methyl-2-[(2-methyl-4-pyridinyl)amino]pentanoic acid
CID 120964135
2-(3-bromoanilino)pentanamide
CID 61005208
(2S)-2-(3-bromoanilino)-N-(2-methylpropyl)propanamide
CID 28840479
3-bromo-N-propan-2-ylaniline
CID 23291934
3-amino-2-(3-bromoanilino)-3-oxopropanoic acid
CID 67723108
(2R)-N-(3-bromophenyl)-2-methylbutanamide
CID 670010
(2S)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate
CID 7314882
2-[[5-(3-bromophenyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid
CID 120510018

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromoanilino)-4-methylpentanoic acid?
The IUPAC name of 2-(3-bromoanilino)-4-methylpentanoic acid (CID 60993001) is 2-(3-bromoanilino)-4-methylpentanoic acid.
What is the SMILES notation for 2-(3-bromoanilino)-4-methylpentanoic acid?
The canonical SMILES for 2-(3-bromoanilino)-4-methylpentanoic acid is CC(C)CC(Nc1cccc(Br)c1)C(=O)O.
What is the InChIKey of 2-(3-bromoanilino)-4-methylpentanoic acid?
The InChIKey is JOUSCKUQKDOCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-8(2)6-11(12(15)16)14-10-5-3-4-9(13)7-10/h3-5,7-8,11,14H,6H2,1-2H3,(H,15,16).
What are the key properties of 2-(3-bromoanilino)-4-methylpentanoic acid?
2-(3-bromoanilino)-4-methylpentanoic acid has a molecular weight of 286.17 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromoanilino)-4-methylpentanoic acid is sourced from PubChem (CID 60993001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).