3-chloro-4-[2-(3-methylphenoxy)ethylamino]benzoic acid

C16H16ClNO3 — CID 63086974

IUPAC3-chloro-4-[2-(3-methylphenoxy)ethylamino]benzoic acid
SMILESCc1cccc(OCCNc2ccc(C(=O)O)cc2Cl)c1
InChIInChI=1S/C16H16ClNO3/c1-11-3-2-4-13(9-11)21-8-7-18-15-6-5-12(16(19)20)10-14(15)17/h2-6,9-10,18H,7-8H2,1H3,(H,19,20)
InChIKeyRYDYPZXHLCLOSU-UHFFFAOYSA-N
MW305.76 g/mol
LogP3.84
Rot. Bonds6

About 3-chloro-4-[2-(3-methylphenoxy)ethylamino]benzoic acid

3-chloro-4-[2-(3-methylphenoxy)ethylamino]benzoic acid (PubChem CID 63086974) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is 3-chloro-4-[2-(3-methylphenoxy)ethylamino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[2-(3-methylphenoxy)ethylamino]benzoic acid
PubChem CID63086974
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Name3-chloro-4-[2-(3-methylphenoxy)ethylamino]benzoic acid
SMILESCc1cccc(OCCNc2ccc(C(=O)O)cc2Cl)c1
InChIInChI=1S/C16H16ClNO3/c1-11-3-2-4-13(9-11)21-8-7-18-15-6-5-12(16(19)20)10-14(15)17/h2-6,9-10,18H,7-8H2,1H3,(H,19,20)
InChIKeyRYDYPZXHLCLOSU-UHFFFAOYSA-N
XLogP3.84
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.84
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-[2-(3-methylphenoxy)ethylamino]benzoic acid
CID 82096040
3-[2-(2-fluoro-4-methylanilino)ethoxy]benzoic acid
CID 103236314
3-[2-(2-bromo-3-chloroanilino)ethoxy]benzoic acid
CID 103480477
3-chloro-4-hydroxy-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 18115620
3-chloro-4-(propylamino)benzoic acid
CID 63089109
3-[2-(5-bromo-2-methylanilino)ethoxy]benzoic acid
CID 103239501
3-fluoro-4-(2-phenoxyethylamino)benzoic acid
CID 62710818
2,2-dimethyl-3-[2-(3-methylphenoxy)ethylamino]propanoic acid
CID 79624459
2-[2-(4-chloro-3-methylphenoxy)ethylamino]-5-methylbenzoic acid
CID 18802514
2-methyl-N-[2-(3-methylphenoxy)ethyl]aniline
CID 60679514
N-[2-(3-methylphenoxy)ethyl]aniline
CID 54796212
2,3-dimethyl-N-[2-(3-methylphenoxy)ethyl]aniline
CID 54797849

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(3-methylphenoxy)ethylamino]benzoic acid?
The IUPAC name of 3-chloro-4-[2-(3-methylphenoxy)ethylamino]benzoic acid (CID 63086974) is 3-chloro-4-[2-(3-methylphenoxy)ethylamino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[2-(3-methylphenoxy)ethylamino]benzoic acid?
The canonical SMILES for 3-chloro-4-[2-(3-methylphenoxy)ethylamino]benzoic acid is Cc1cccc(OCCNc2ccc(C(=O)O)cc2Cl)c1.
What is the InChIKey of 3-chloro-4-[2-(3-methylphenoxy)ethylamino]benzoic acid?
The InChIKey is RYDYPZXHLCLOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-11-3-2-4-13(9-11)21-8-7-18-15-6-5-12(16(19)20)10-14(15)17/h2-6,9-10,18H,7-8H2,1H3,(H,19,20).
What are the key properties of 3-chloro-4-[2-(3-methylphenoxy)ethylamino]benzoic acid?
3-chloro-4-[2-(3-methylphenoxy)ethylamino]benzoic acid has a molecular weight of 305.76 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(3-methylphenoxy)ethylamino]benzoic acid is sourced from PubChem (CID 63086974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).