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

C12H16BrNO3 — CID 82801637

IUPAC3-bromo-4-(5-hydroxypentan-2-ylamino)benzoic acid
SMILESCC(CCCO)Nc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C12H16BrNO3/c1-8(3-2-6-15)14-11-5-4-9(12(16)17)7-10(11)13/h4-5,7-8,14-15H,2-3,6H2,1H3,(H,16,17)
InChIKeySGGBHMKDLHCRIF-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.72
Rot. Bonds6

About 3-bromo-4-(5-hydroxypentan-2-ylamino)benzoic acid

3-bromo-4-(5-hydroxypentan-2-ylamino)benzoic acid (PubChem CID 82801637) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 3-bromo-4-(5-hydroxypentan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(5-hydroxypentan-2-ylamino)benzoic acid
PubChem CID82801637
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name3-bromo-4-(5-hydroxypentan-2-ylamino)benzoic acid
SMILESCC(CCCO)Nc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C12H16BrNO3/c1-8(3-2-6-15)14-11-5-4-9(12(16)17)7-10(11)13/h4-5,7-8,14-15H,2-3,6H2,1H3,(H,16,17)
InChIKeySGGBHMKDLHCRIF-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

3-bromo-4-(heptan-2-ylamino)benzoic acid
CID 82800896
3-bromo-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 82800377
5-bromo-2-(5-hydroxypentan-2-ylamino)benzoic acid
CID 114895909
2-bromo-4-(5-hydroxypentan-2-ylamino)benzoic acid
CID 107282200
3-chloro-4-(hexan-2-ylamino)benzoic acid
CID 55223457
ethyl 3-bromo-4-(octan-2-ylamino)benzoate
CID 63431032
3-bromo-4-[1-(4-bromophenyl)ethylamino]benzoic acid
CID 82801715
3-methyl-4-(nonan-2-ylamino)benzoic acid
CID 43736082
3-methyl-4-(6,6,6-trifluorohexan-2-ylamino)benzoic acid
CID 116534457
3-bromo-5-(5-hydroxypentan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 81480074
3-methyl-4-(pentan-2-ylamino)benzoic acid
CID 43736098
3-(3-hydroxypropylsulfamoyl)-4-[[(2R)-pentan-2-yl]amino]benzoic acid
CID 99978782

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(5-hydroxypentan-2-ylamino)benzoic acid?
The IUPAC name of 3-bromo-4-(5-hydroxypentan-2-ylamino)benzoic acid (CID 82801637) is 3-bromo-4-(5-hydroxypentan-2-ylamino)benzoic acid.
What is the SMILES notation for 3-bromo-4-(5-hydroxypentan-2-ylamino)benzoic acid?
The canonical SMILES for 3-bromo-4-(5-hydroxypentan-2-ylamino)benzoic acid is CC(CCCO)Nc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-(5-hydroxypentan-2-ylamino)benzoic acid?
The InChIKey is SGGBHMKDLHCRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-8(3-2-6-15)14-11-5-4-9(12(16)17)7-10(11)13/h4-5,7-8,14-15H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 3-bromo-4-(5-hydroxypentan-2-ylamino)benzoic acid?
3-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 3-bromo-4-(5-hydroxypentan-2-ylamino)benzoic acid is sourced from PubChem (CID 82801637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).