2-bromo-4-(5-hydroxypentan-2-ylamino)benzoic acid

C12H16BrNO3 — CID 107282200

IUPAC2-bromo-4-(5-hydroxypentan-2-ylamino)benzoic acid
SMILESCC(CCCO)Nc1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C12H16BrNO3/c1-8(3-2-6-15)14-9-4-5-10(12(16)17)11(13)7-9/h4-5,7-8,14-15H,2-3,6H2,1H3,(H,16,17)
InChIKeyCJDYFXKXRPFHQM-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.72
Rot. Bonds6

About 2-bromo-4-(5-hydroxypentan-2-ylamino)benzoic acid

2-bromo-4-(5-hydroxypentan-2-ylamino)benzoic acid (PubChem CID 107282200) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 2-bromo-4-(5-hydroxypentan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-4-(5-hydroxypentan-2-ylamino)benzoic acid
PubChem CID107282200
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name2-bromo-4-(5-hydroxypentan-2-ylamino)benzoic acid
SMILESCC(CCCO)Nc1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C12H16BrNO3/c1-8(3-2-6-15)14-9-4-5-10(12(16)17)11(13)7-9/h4-5,7-8,14-15H,2-3,6H2,1H3,(H,16,17)
InChIKeyCJDYFXKXRPFHQM-UHFFFAOYSA-N
XLogP2.72
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-(4-hydroxybutan-2-ylamino)benzoic acid
CID 107282258
5-bromo-2-(5-hydroxypentan-2-ylamino)benzoic acid
CID 114895909
2-bromo-4-[1-(furan-2-yl)propan-2-ylamino]benzoic acid
CID 107281770
2-bromo-4-(1-phenylethylamino)benzoic acid
CID 107281678
3-bromo-4-(5-hydroxypentan-2-ylamino)benzoic acid
CID 82801637
2-bromo-4-[(5-hydroxy-2,2-dimethylpentyl)amino]benzoic acid
CID 106149542
2-methyl-4-(5-methylhexan-2-ylamino)benzoic acid
CID 81282290
2-fluoro-4-(hexadecan-2-ylamino)benzoic acid
CID 20536551
2-bromo-4-(1-methoxypentan-2-ylamino)benzoic acid
CID 107282124
(4R)-4-(3-methylanilino)pentan-1-ol
CID 94830689
(4S)-4-(4-methylanilino)pentan-1-ol
CID 94830686
4-(4-ethyl-3-fluoroanilino)pentan-1-ol
CID 115976008

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(5-hydroxypentan-2-ylamino)benzoic acid?
The IUPAC name of 2-bromo-4-(5-hydroxypentan-2-ylamino)benzoic acid (CID 107282200) is 2-bromo-4-(5-hydroxypentan-2-ylamino)benzoic acid.
What is the SMILES notation for 2-bromo-4-(5-hydroxypentan-2-ylamino)benzoic acid?
The canonical SMILES for 2-bromo-4-(5-hydroxypentan-2-ylamino)benzoic acid is CC(CCCO)Nc1ccc(C(=O)O)c(Br)c1.
What is the InChIKey of 2-bromo-4-(5-hydroxypentan-2-ylamino)benzoic acid?
The InChIKey is CJDYFXKXRPFHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-8(3-2-6-15)14-9-4-5-10(12(16)17)11(13)7-9/h4-5,7-8,14-15H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 2-bromo-4-(5-hydroxypentan-2-ylamino)benzoic acid?
2-bromo-4-(5-hydroxypentan-2-ylamino)benzoic acid has a molecular weight of 302.17 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(5-hydroxypentan-2-ylamino)benzoic acid is sourced from PubChem (CID 107282200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).