3-[2-(4-chlorophenoxy)ethylamino]benzoic acid

C15H14ClNO3 — CID 82096042

IUPAC3-[2-(4-chlorophenoxy)ethylamino]benzoic acid
SMILESO=C(O)c1cccc(NCCOc2ccc(Cl)cc2)c1
InChIInChI=1S/C15H14ClNO3/c16-12-4-6-14(7-5-12)20-9-8-17-13-3-1-2-11(10-13)15(18)19/h1-7,10,17H,8-9H2,(H,18,19)
InChIKeyPYUQQXXBMOVMBD-UHFFFAOYSA-N
MW291.73 g/mol
LogP3.53
Rot. Bonds6

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

3-[2-(4-chlorophenoxy)ethylamino]benzoic acid (PubChem CID 82096042) has the molecular formula C15H14ClNO3 and a molecular weight of 291.73 g/mol. Its IUPAC name is 3-[2-(4-chlorophenoxy)ethylamino]benzoic acid.

Molecular Properties

Compound Name3-[2-(4-chlorophenoxy)ethylamino]benzoic acid
PubChem CID82096042
Molecular FormulaC15H14ClNO3
Molecular Weight291.73 g/mol
Exact Mass291.07
IUPAC Name3-[2-(4-chlorophenoxy)ethylamino]benzoic acid
SMILESO=C(O)c1cccc(NCCOc2ccc(Cl)cc2)c1
InChIInChI=1S/C15H14ClNO3/c16-12-4-6-14(7-5-12)20-9-8-17-13-3-1-2-11(10-13)15(18)19/h1-7,10,17H,8-9H2,(H,18,19)
InChIKeyPYUQQXXBMOVMBD-UHFFFAOYSA-N
XLogP3.53
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 53.53
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

4-[2-(3-chloroanilino)ethoxy]benzoic acid
CID 103234177
3-(3-phenoxypropylamino)benzoic acid
CID 82096044
3-[2-(3-methylphenoxy)ethylamino]benzoic acid
CID 82096040
3-[2-(4-chlorophenyl)ethylamino]benzoic acid
CID 82538719
3-[2-(3-fluoroanilino)ethoxy]benzoic acid
CID 103234227
N-[2-(4-chlorophenoxy)ethyl]-3-(2,2-dimethylpropanoylamino)benzamide
CID 55527750
N-[2-(4-chlorophenoxy)ethyl]-3-propan-2-yloxyaniline
CID 54802913
4-[2-(5-chloro-2-fluoroanilino)ethoxy]benzoic acid
CID 103237902
3-[2-(4-methoxyanilino)ethoxy]benzoic acid
CID 103234904
3-(2-ethoxyethylamino)benzoic acid
CID 102822375
3-[2-(3,5-difluoroanilino)ethoxy]benzoic acid
CID 103236084
3-(carbamoylamino)-N-[2-(4-chlorophenoxy)ethyl]benzamide
CID 9297573

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenoxy)ethylamino]benzoic acid?
The IUPAC name of 3-[2-(4-chlorophenoxy)ethylamino]benzoic acid (CID 82096042) is 3-[2-(4-chlorophenoxy)ethylamino]benzoic acid.
What is the SMILES notation for 3-[2-(4-chlorophenoxy)ethylamino]benzoic acid?
The canonical SMILES for 3-[2-(4-chlorophenoxy)ethylamino]benzoic acid is O=C(O)c1cccc(NCCOc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[2-(4-chlorophenoxy)ethylamino]benzoic acid?
The InChIKey is PYUQQXXBMOVMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3/c16-12-4-6-14(7-5-12)20-9-8-17-13-3-1-2-11(10-13)15(18)19/h1-7,10,17H,8-9H2,(H,18,19).
What are the key properties of 3-[2-(4-chlorophenoxy)ethylamino]benzoic acid?
3-[2-(4-chlorophenoxy)ethylamino]benzoic acid has a molecular weight of 291.73 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenoxy)ethylamino]benzoic acid is sourced from PubChem (CID 82096042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).