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

C13H18BrNO2 — CID 61318709

IUPAC2-(4-bromoanilino)-3-ethylpentanoic acid
SMILESCCC(CC)C(Nc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C13H18BrNO2/c1-3-9(4-2)12(13(16)17)15-11-7-5-10(14)6-8-11/h5-9,12,15H,3-4H2,1-2H3,(H,16,17)
InChIKeyBYTWEFVXVJOBCJ-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.75
Rot. Bonds6

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

2-(4-bromoanilino)-3-ethylpentanoic acid (PubChem CID 61318709) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 2-(4-bromoanilino)-3-ethylpentanoic acid.

Molecular Properties

Compound Name2-(4-bromoanilino)-3-ethylpentanoic acid
PubChem CID61318709
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name2-(4-bromoanilino)-3-ethylpentanoic acid
SMILESCCC(CC)C(Nc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C13H18BrNO2/c1-3-9(4-2)12(13(16)17)15-11-7-5-10(14)6-8-11/h5-9,12,15H,3-4H2,1-2H3,(H,16,17)
InChIKeyBYTWEFVXVJOBCJ-UHFFFAOYSA-N
XLogP3.75
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-2-(4-fluoroanilino)pentanoic acid
CID 61317713
(2S)-2-(4-bromoanilino)pentanoic acid
CID 40788491
ethyl 2-(4-bromoanilino)-3-methylpentanoate
CID 61319158
3-ethyl-2-(3-fluoroanilino)pentanoic acid
CID 61319324
4-[1-(4-bromophenyl)propylamino]benzoic acid
CID 43321634
2-(4-bromoanilino)octanoic acid
CID 55223557
3-ethyl-2-(4-methoxyanilino)pentanamide
CID 61317708
5-(4-bromoanilino)hexanoic acid
CID 155388105
(2S,3S)-3-methyl-2-(4-methylsulfonylanilino)pentanoic acid
CID 122050364
ethyl 2-(4-bromoanilino)-4-methoxy-3-methylbutanoate
CID 116502034
(2S,3S)-2-(4-cyanoanilino)-3-methylpentanoic acid
CID 120964660
(2S,3R)-2-[(4-bromophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6362488

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-3-ethylpentanoic acid?
The IUPAC name of 2-(4-bromoanilino)-3-ethylpentanoic acid (CID 61318709) is 2-(4-bromoanilino)-3-ethylpentanoic acid.
What is the SMILES notation for 2-(4-bromoanilino)-3-ethylpentanoic acid?
The canonical SMILES for 2-(4-bromoanilino)-3-ethylpentanoic acid is CCC(CC)C(Nc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-(4-bromoanilino)-3-ethylpentanoic acid?
The InChIKey is BYTWEFVXVJOBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-3-9(4-2)12(13(16)17)15-11-7-5-10(14)6-8-11/h5-9,12,15H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 2-(4-bromoanilino)-3-ethylpentanoic acid?
2-(4-bromoanilino)-3-ethylpentanoic acid has a molecular weight of 300.20 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-3-ethylpentanoic acid is sourced from PubChem (CID 61318709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).