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

C16H17NO3 — CID 43321630

IUPAC4-[1-(2-hydroxyphenyl)propylamino]benzoic acid
SMILESCCC(Nc1ccc(C(=O)O)cc1)c1ccccc1O
InChIInChI=1S/C16H17NO3/c1-2-14(13-5-3-4-6-15(13)18)17-12-9-7-11(8-10-12)16(19)20/h3-10,14,17-18H,2H2,1H3,(H,19,20)
InChIKeyJVHAQXSBLAOSDY-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.65
Rot. Bonds5

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

4-[1-(2-hydroxyphenyl)propylamino]benzoic acid (PubChem CID 43321630) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-[1-(2-hydroxyphenyl)propylamino]benzoic acid.

Molecular Properties

Compound Name4-[1-(2-hydroxyphenyl)propylamino]benzoic acid
PubChem CID43321630
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name4-[1-(2-hydroxyphenyl)propylamino]benzoic acid
SMILESCCC(Nc1ccc(C(=O)O)cc1)c1ccccc1O
InChIInChI=1S/C16H17NO3/c1-2-14(13-5-3-4-6-15(13)18)17-12-9-7-11(8-10-12)16(19)20/h3-10,14,17-18H,2H2,1H3,(H,19,20)
InChIKeyJVHAQXSBLAOSDY-UHFFFAOYSA-N
XLogP3.65
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.65
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-[1-(2-hydroxyphenyl)propylamino]benzamide
CID 43193016
4-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzoic acid
CID 43321641
2-fluoro-5-[1-(2-hydroxyphenyl)propylamino]benzoic acid
CID 43727906
2-[1-(3,4-dimethylanilino)propyl]phenol
CID 43194157
2-[1-[4-(difluoromethylsulfanyl)anilino]propyl]phenol
CID 43673094
4-[1-(4-bromophenyl)propylamino]benzoic acid
CID 43321634
2-fluoro-4-[1-(2-hydroxyphenyl)propylamino]phenol
CID 64793529
2-[1-(3,4-dichloroanilino)propyl]phenol
CID 43105604
1-[4-(1-phenylpropylamino)phenyl]ethanone
CID 114468209
4-[1-(3-chlorophenyl)propylamino]benzoic acid
CID 43321653
2-[1-(3,4-dimethoxyanilino)propyl]phenol
CID 43192747
2-[1-(methylamino)propyl]phenol
CID 12862798

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-hydroxyphenyl)propylamino]benzoic acid?
The IUPAC name of 4-[1-(2-hydroxyphenyl)propylamino]benzoic acid (CID 43321630) is 4-[1-(2-hydroxyphenyl)propylamino]benzoic acid.
What is the SMILES notation for 4-[1-(2-hydroxyphenyl)propylamino]benzoic acid?
The canonical SMILES for 4-[1-(2-hydroxyphenyl)propylamino]benzoic acid is CCC(Nc1ccc(C(=O)O)cc1)c1ccccc1O.
What is the InChIKey of 4-[1-(2-hydroxyphenyl)propylamino]benzoic acid?
The InChIKey is JVHAQXSBLAOSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-2-14(13-5-3-4-6-15(13)18)17-12-9-7-11(8-10-12)16(19)20/h3-10,14,17-18H,2H2,1H3,(H,19,20).
What are the key properties of 4-[1-(2-hydroxyphenyl)propylamino]benzoic acid?
4-[1-(2-hydroxyphenyl)propylamino]benzoic acid has a molecular weight of 271.32 g/mol, XLogP of 3.65, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-hydroxyphenyl)propylamino]benzoic acid is sourced from PubChem (CID 43321630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).