4-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzoic acid

C16H16BrNO3 — CID 43321641

IUPAC4-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzoic acid
SMILESCCC(Nc1ccc(C(=O)O)cc1)c1cc(Br)ccc1O
InChIInChI=1S/C16H16BrNO3/c1-2-14(13-9-11(17)5-8-15(13)19)18-12-6-3-10(4-7-12)16(20)21/h3-9,14,18-19H,2H2,1H3,(H,20,21)
InChIKeyXRCBGONDWOVUQM-UHFFFAOYSA-N
MW350.21 g/mol
LogP4.42
Rot. Bonds5

About 4-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzoic acid

4-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzoic acid (PubChem CID 43321641) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is 4-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzoic acid.

Molecular Properties

Compound Name4-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzoic acid
PubChem CID43321641
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name4-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzoic acid
SMILESCCC(Nc1ccc(C(=O)O)cc1)c1cc(Br)ccc1O
InChIInChI=1S/C16H16BrNO3/c1-2-14(13-9-11(17)5-8-15(13)19)18-12-6-3-10(4-7-12)16(20)21/h3-9,14,18-19H,2H2,1H3,(H,20,21)
InChIKeyXRCBGONDWOVUQM-UHFFFAOYSA-N
XLogP4.42
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[1-(4-fluoroanilino)propyl]phenol
CID 43194665
4-[1-(2-hydroxyphenyl)propylamino]benzoic acid
CID 43321630
4-bromo-2-[1-(4-ethoxyanilino)propyl]phenol
CID 43100870
4-[1-(4-bromophenyl)propylamino]benzoic acid
CID 43321634
4-bromo-2-[1-[4-(2-hydroxyethyl)anilino]propyl]phenol
CID 61237325
4-bromo-2-[(1R)-1-(hydroxyamino)propyl]phenol
CID 130067502
4-bromo-2-[1-(thiophen-3-ylamino)propyl]phenol
CID 66349922
2-[1-(5-bromo-2-hydroxyphenyl)propylamino]propanoic acid
CID 54959622
4-bromo-2-[1-(3-ethylanilino)propyl]phenol
CID 43105601
2-[1-(1-benzothiophen-5-ylamino)propyl]-4-bromophenol
CID 43687860
2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethylurea
CID 83109543
4-bromo-2-[1-(2-ethylanilino)propyl]phenol
CID 43095268

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzoic acid?
The IUPAC name of 4-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzoic acid (CID 43321641) is 4-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzoic acid.
What is the SMILES notation for 4-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzoic acid?
The canonical SMILES for 4-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzoic acid is CCC(Nc1ccc(C(=O)O)cc1)c1cc(Br)ccc1O.
What is the InChIKey of 4-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzoic acid?
The InChIKey is XRCBGONDWOVUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-2-14(13-9-11(17)5-8-15(13)19)18-12-6-3-10(4-7-12)16(20)21/h3-9,14,18-19H,2H2,1H3,(H,20,21).
What are the key properties of 4-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzoic acid?
4-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzoic acid has a molecular weight of 350.21 g/mol, XLogP of 4.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzoic acid is sourced from PubChem (CID 43321641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).