2-bromo-4-(4-hydroxybutan-2-ylamino)benzoic acid

C11H14BrNO3 — CID 107282258

IUPAC2-bromo-4-(4-hydroxybutan-2-ylamino)benzoic acid
SMILESCC(CCO)Nc1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C11H14BrNO3/c1-7(4-5-14)13-8-2-3-9(11(15)16)10(12)6-8/h2-3,6-7,13-14H,4-5H2,1H3,(H,15,16)
InChIKeyXRYCZXICDOBQFQ-UHFFFAOYSA-N
MW288.14 g/mol
LogP2.33
Rot. Bonds5

About 2-bromo-4-(4-hydroxybutan-2-ylamino)benzoic acid

2-bromo-4-(4-hydroxybutan-2-ylamino)benzoic acid (PubChem CID 107282258) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is 2-bromo-4-(4-hydroxybutan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-4-(4-hydroxybutan-2-ylamino)benzoic acid
PubChem CID107282258
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Name2-bromo-4-(4-hydroxybutan-2-ylamino)benzoic acid
SMILESCC(CCO)Nc1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C11H14BrNO3/c1-7(4-5-14)13-8-2-3-9(11(15)16)10(12)6-8/h2-3,6-7,13-14H,4-5H2,1H3,(H,15,16)
InChIKeyXRYCZXICDOBQFQ-UHFFFAOYSA-N
XLogP2.33
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-(5-hydroxypentan-2-ylamino)benzoic acid
CID 107282200
2-bromo-4-[1-(furan-2-yl)propan-2-ylamino]benzoic acid
CID 107281770
2-bromo-4-(1-phenylethylamino)benzoic acid
CID 107281678
2-methyl-4-(5-methylhexan-2-ylamino)benzoic acid
CID 81282290
2-bromo-4-(1-methoxypentan-2-ylamino)benzoic acid
CID 107282124
2-bromo-4-chloro-N-(4-hydroxybutan-2-yl)benzamide
CID 103825446
2-bromo-4-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]benzoic acid
CID 107282266
5-(4-hydroxybutan-2-ylamino)pyridine-2-carboxylic acid
CID 83186758
4-(4-methoxybutan-2-ylamino)-2-(trifluoromethyl)benzoic acid
CID 64605960
2-bromo-4-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 107282164
2-bromo-4-hydrazinylbenzoic acid
CID 119017518
2,3-difluoro-4-(4-hydroxybutan-2-ylamino)benzoic acid
CID 83187633

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(4-hydroxybutan-2-ylamino)benzoic acid?
The IUPAC name of 2-bromo-4-(4-hydroxybutan-2-ylamino)benzoic acid (CID 107282258) is 2-bromo-4-(4-hydroxybutan-2-ylamino)benzoic acid.
What is the SMILES notation for 2-bromo-4-(4-hydroxybutan-2-ylamino)benzoic acid?
The canonical SMILES for 2-bromo-4-(4-hydroxybutan-2-ylamino)benzoic acid is CC(CCO)Nc1ccc(C(=O)O)c(Br)c1.
What is the InChIKey of 2-bromo-4-(4-hydroxybutan-2-ylamino)benzoic acid?
The InChIKey is XRYCZXICDOBQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-7(4-5-14)13-8-2-3-9(11(15)16)10(12)6-8/h2-3,6-7,13-14H,4-5H2,1H3,(H,15,16).
What are the key properties of 2-bromo-4-(4-hydroxybutan-2-ylamino)benzoic acid?
2-bromo-4-(4-hydroxybutan-2-ylamino)benzoic acid has a molecular weight of 288.14 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(4-hydroxybutan-2-ylamino)benzoic acid is sourced from PubChem (CID 107282258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).