3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]benzoic acid

C10H11BrClNO3 — CID 168636294

IUPAC3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NCC(O)CCl)c(Br)c1
InChIInChI=1S/C10H11BrClNO3/c11-8-3-6(10(15)16)1-2-9(8)13-5-7(14)4-12/h1-3,7,13-14H,4-5H2,(H,15,16)
InChIKeyPGAYSLKRQWVKTO-UHFFFAOYSA-N
MW308.56 g/mol
LogP2.16
Rot. Bonds5

About 3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]benzoic acid

3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]benzoic acid (PubChem CID 168636294) has the molecular formula C10H11BrClNO3 and a molecular weight of 308.56 g/mol. Its IUPAC name is 3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]benzoic acid
PubChem CID168636294
Molecular FormulaC10H11BrClNO3
Molecular Weight308.56 g/mol
Exact Mass306.96
IUPAC Name3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NCC(O)CCl)c(Br)c1
InChIInChI=1S/C10H11BrClNO3/c11-8-3-6(10(15)16)1-2-9(8)13-5-7(14)4-12/h1-3,7,13-14H,4-5H2,(H,15,16)
InChIKeyPGAYSLKRQWVKTO-UHFFFAOYSA-N
XLogP2.16
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.56
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-4-chloroanilino)-3-chloropropan-2-ol
CID 168640629
1-(2-bromo-4-propan-2-ylanilino)-3-chloropropan-2-ol
CID 168636569
3-bromo-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid
CID 82801431
3-bromo-4-(2,2-dimethylbutylamino)benzoic acid
CID 103464837
5-chloro-2-[(3-chloro-2-hydroxypropyl)amino]benzoic acid
CID 168640956
3-bromo-4-[2-(methanesulfonamido)ethylamino]benzoic acid
CID 82801190
3-bromo-4-(3-methylbut-2-enylamino)benzoic acid
CID 106197899
4-[(3-chloro-2-hydroxypropyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
CID 168638822
3-bromo-4-[(4-ethylphenyl)methylamino]benzoic acid
CID 106900797
3-bromo-4-[(3-bromophenyl)methylamino]benzoic acid
CID 82800352
1-(2-amino-4-bromoanilino)-3-chloropropan-2-ol
CID 170856792
3-bromo-4-[(2-methylphenyl)methylamino]benzoic acid
CID 82801807

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]benzoic acid?
The IUPAC name of 3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]benzoic acid (CID 168636294) is 3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]benzoic acid?
The canonical SMILES for 3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]benzoic acid is O=C(O)c1ccc(NCC(O)CCl)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]benzoic acid?
The InChIKey is PGAYSLKRQWVKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClNO3/c11-8-3-6(10(15)16)1-2-9(8)13-5-7(14)4-12/h1-3,7,13-14H,4-5H2,(H,15,16).
What are the key properties of 3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]benzoic acid?
3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]benzoic acid has a molecular weight of 308.56 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]benzoic acid is sourced from PubChem (CID 168636294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).