3-[2-(3-methylphenoxy)ethylamino]benzoic acid

C16H17NO3 — CID 82096040

IUPAC3-[2-(3-methylphenoxy)ethylamino]benzoic acid
SMILESCc1cccc(OCCNc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C16H17NO3/c1-12-4-2-7-15(10-12)20-9-8-17-14-6-3-5-13(11-14)16(18)19/h2-7,10-11,17H,8-9H2,1H3,(H,18,19)
InChIKeyOLFLEGDKVHBNDP-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.18
Rot. Bonds6

About 3-[2-(3-methylphenoxy)ethylamino]benzoic acid

3-[2-(3-methylphenoxy)ethylamino]benzoic acid (PubChem CID 82096040) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-[2-(3-methylphenoxy)ethylamino]benzoic acid.

Molecular Properties

Compound Name3-[2-(3-methylphenoxy)ethylamino]benzoic acid
PubChem CID82096040
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name3-[2-(3-methylphenoxy)ethylamino]benzoic acid
SMILESCc1cccc(OCCNc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C16H17NO3/c1-12-4-2-7-15(10-12)20-9-8-17-14-6-3-5-13(11-14)16(18)19/h2-7,10-11,17H,8-9H2,1H3,(H,18,19)
InChIKeyOLFLEGDKVHBNDP-UHFFFAOYSA-N
XLogP3.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-phenoxypropylamino)benzoic acid
CID 82096044
N-[2-(3-methylphenoxy)ethyl]aniline
CID 54796212
3-[2-(3-fluoroanilino)ethoxy]benzoic acid
CID 103234227
3-chloro-4-[2-(3-methylphenoxy)ethylamino]benzoic acid
CID 63086974
3-[2-(2-fluoro-4-methylanilino)ethoxy]benzoic acid
CID 103236314
3-[2-(4-chlorophenoxy)ethylamino]benzoic acid
CID 82096042
3-[2-(4-methoxyanilino)ethoxy]benzoic acid
CID 103234904
N-[2-(3-methylphenoxy)ethyl]-3-propan-2-yloxyaniline
CID 54802915
3-[2-(3,5-difluoroanilino)ethoxy]benzoic acid
CID 103236084
3-[2-(4-bromoanilino)ethoxy]benzoic acid
CID 103234418
3-[2-(4-iodoanilino)ethoxy]benzoic acid
CID 103236759
3-(2-ethoxyethylamino)benzoic acid
CID 102822375

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylphenoxy)ethylamino]benzoic acid?
The IUPAC name of 3-[2-(3-methylphenoxy)ethylamino]benzoic acid (CID 82096040) is 3-[2-(3-methylphenoxy)ethylamino]benzoic acid.
What is the SMILES notation for 3-[2-(3-methylphenoxy)ethylamino]benzoic acid?
The canonical SMILES for 3-[2-(3-methylphenoxy)ethylamino]benzoic acid is Cc1cccc(OCCNc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[2-(3-methylphenoxy)ethylamino]benzoic acid?
The InChIKey is OLFLEGDKVHBNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-12-4-2-7-15(10-12)20-9-8-17-14-6-3-5-13(11-14)16(18)19/h2-7,10-11,17H,8-9H2,1H3,(H,18,19).
What are the key properties of 3-[2-(3-methylphenoxy)ethylamino]benzoic acid?
3-[2-(3-methylphenoxy)ethylamino]benzoic acid has a molecular weight of 271.32 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylphenoxy)ethylamino]benzoic acid is sourced from PubChem (CID 82096040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).