2-(5-bromo-2-methylanilino)pentanoic acid

C12H16BrNO2 — CID 83038608

IUPAC2-(5-bromo-2-methylanilino)pentanoic acid
SMILESCCCC(Nc1cc(Br)ccc1C)C(=O)O
InChIInChI=1S/C12H16BrNO2/c1-3-4-10(12(15)16)14-11-7-9(13)6-5-8(11)2/h5-7,10,14H,3-4H2,1-2H3,(H,15,16)
InChIKeyXLXTZHVTZGEOPB-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.42
Rot. Bonds5

About 2-(5-bromo-2-methylanilino)pentanoic acid

2-(5-bromo-2-methylanilino)pentanoic acid (PubChem CID 83038608) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 2-(5-bromo-2-methylanilino)pentanoic acid.

Molecular Properties

Compound Name2-(5-bromo-2-methylanilino)pentanoic acid
PubChem CID83038608
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name2-(5-bromo-2-methylanilino)pentanoic acid
SMILESCCCC(Nc1cc(Br)ccc1C)C(=O)O
InChIInChI=1S/C12H16BrNO2/c1-3-4-10(12(15)16)14-11-7-9(13)6-5-8(11)2/h5-7,10,14H,3-4H2,1-2H3,(H,15,16)
InChIKeyXLXTZHVTZGEOPB-UHFFFAOYSA-N
XLogP3.42
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 ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-bromo-2-(trifluoromethyl)anilino]pentanoic acid
CID 65484577
(2S)-2-(4-bromoanilino)pentanoic acid
CID 40788491
(2R)-2-(2-bromo-4-methylanilino)pentanoic acid
CID 40788533
2-[(4-bromo-2-methylphenyl)methylamino]pentanoic acid
CID 120509500
(2S)-2-[(2,5-dibromophenyl)carbamoylamino]pentanoic acid
CID 107566463
2-(5-bromo-2-cyanoanilino)hexanoic acid
CID 114900891
2-(5-bromo-2-carbamoylanilino)butanoic acid
CID 114900890
(2S)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005442
(2S)-2-(3,5-dimethylanilino)pentanoic acid
CID 40788515
(2R)-N-(4-bromo-2-methylphenyl)-2-methylpentanamide
CID 884269
2-(2,6-dibromoanilino)pentanoic acid
CID 107598874
(2S)-2-(3-methylanilino)pentanoic acid
CID 40788448

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methylanilino)pentanoic acid?
The IUPAC name of 2-(5-bromo-2-methylanilino)pentanoic acid (CID 83038608) is 2-(5-bromo-2-methylanilino)pentanoic acid.
What is the SMILES notation for 2-(5-bromo-2-methylanilino)pentanoic acid?
The canonical SMILES for 2-(5-bromo-2-methylanilino)pentanoic acid is CCCC(Nc1cc(Br)ccc1C)C(=O)O.
What is the InChIKey of 2-(5-bromo-2-methylanilino)pentanoic acid?
The InChIKey is XLXTZHVTZGEOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-3-4-10(12(15)16)14-11-7-9(13)6-5-8(11)2/h5-7,10,14H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 2-(5-bromo-2-methylanilino)pentanoic acid?
2-(5-bromo-2-methylanilino)pentanoic acid has a molecular weight of 286.17 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methylanilino)pentanoic acid is sourced from PubChem (CID 83038608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).