3-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzoic acid

C16H17NO3 — CID 43727547

IUPAC3-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(C)c1ccccc1O
InChIInChI=1S/C16H17NO3/c1-10-7-8-12(16(19)20)9-14(10)17-11(2)13-5-3-4-6-15(13)18/h3-9,11,17-18H,1-2H3,(H,19,20)
InChIKeyILZPPRBBUVKRSJ-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.57
Rot. Bonds4

About 3-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzoic acid

3-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzoic acid (PubChem CID 43727547) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzoic acid
PubChem CID43727547
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name3-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(C)c1ccccc1O
InChIInChI=1S/C16H17NO3/c1-10-7-8-12(16(19)20)9-14(10)17-11(2)13-5-3-4-6-15(13)18/h3-9,11,17-18H,1-2H3,(H,19,20)
InChIKeyILZPPRBBUVKRSJ-UHFFFAOYSA-N
XLogP3.57
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.57
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

2-[1-(2,5-dimethylanilino)ethyl]phenol
CID 43196548
2-[1-(5-chloro-2-methylanilino)ethyl]phenol
CID 43189458
4-methyl-3-[1-(3-methylphenyl)ethylamino]benzoic acid
CID 43787480
3-bromo-4-[1-(2-methylphenyl)ethylamino]benzoic acid
CID 82800677
2-[1-(2-hydroxyphenyl)ethylamino]benzoic acid
CID 43322121
4-fluoro-3-[1-(2-hydroxy-4-methylphenyl)ethylamino]benzoic acid
CID 43728017
3-[1-(5-bromofuran-2-yl)ethylamino]-4-methylbenzoic acid
CID 104652572
3-fluoro-4-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 62710157
3-[(2-hydroxyphenyl)methylamino]-4-methylbenzoic acid
CID 43727465
3-[2-(5-carboxy-2-methylphenyl)hydrazinyl]-4-methylbenzoic acid
CID 134880122
4-methyl-3-(2-methylpropylamino)benzoic acid
CID 43727455
2-[1-(2-methylphenyl)ethylamino]pyridine-4-carboxylic acid
CID 60709058

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzoic acid (CID 43727547) is 3-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(C)c1ccccc1O.
What is the InChIKey of 3-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzoic acid?
The InChIKey is ILZPPRBBUVKRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-10-7-8-12(16(19)20)9-14(10)17-11(2)13-5-3-4-6-15(13)18/h3-9,11,17-18H,1-2H3,(H,19,20).
What are the key properties of 3-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzoic acid?
3-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzoic acid has a molecular weight of 271.32 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzoic acid is sourced from PubChem (CID 43727547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).