3-(3-phenoxypropylamino)benzoic acid

C16H17NO3 — CID 82096044

IUPAC3-(3-phenoxypropylamino)benzoic acid
SMILESO=C(O)c1cccc(NCCCOc2ccccc2)c1
InChIInChI=1S/C16H17NO3/c18-16(19)13-6-4-7-14(12-13)17-10-5-11-20-15-8-2-1-3-9-15/h1-4,6-9,12,17H,5,10-11H2,(H,18,19)
InChIKeyGNEITXUGVLKUKT-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.27
Rot. Bonds7

About 3-(3-phenoxypropylamino)benzoic acid

3-(3-phenoxypropylamino)benzoic acid (PubChem CID 82096044) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-(3-phenoxypropylamino)benzoic acid.

Molecular Properties

Compound Name3-(3-phenoxypropylamino)benzoic acid
PubChem CID82096044
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name3-(3-phenoxypropylamino)benzoic acid
SMILESO=C(O)c1cccc(NCCCOc2ccccc2)c1
InChIInChI=1S/C16H17NO3/c18-16(19)13-6-4-7-14(12-13)17-10-5-11-20-15-8-2-1-3-9-15/h1-4,6-9,12,17H,5,10-11H2,(H,18,19)
InChIKeyGNEITXUGVLKUKT-UHFFFAOYSA-N
XLogP3.27
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.27
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

methyl 3-(3-phenoxypropylamino)benzoate
CID 82096562
3-[2-(4-chlorophenoxy)ethylamino]benzoic acid
CID 82096042
3-[2-(3-methylphenoxy)ethylamino]benzoic acid
CID 82096040
3-[2-(3-fluoroanilino)ethoxy]benzoic acid
CID 103234227
4-(3-phenoxypropylamino)benzamide
CID 60678988
3-[2-(3,5-difluoroanilino)ethoxy]benzoic acid
CID 103236084
3-(5-hydroxypentylamino)benzoic acid
CID 107319684
[4-(12-anilinododecoxy)phenyl]-phenylmethanone
CID 15398969
2-methyl-4-(3-phenoxypropylamino)benzoic acid
CID 81273769
3-amino-4-(3-phenoxypropylamino)benzoic acid
CID 62378598
3-[2-(4-bromoanilino)ethoxy]benzoic acid
CID 103234418
2-amino-4-(3-phenoxypropylamino)benzoic acid
CID 104500559

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenoxypropylamino)benzoic acid?
The IUPAC name of 3-(3-phenoxypropylamino)benzoic acid (CID 82096044) is 3-(3-phenoxypropylamino)benzoic acid.
What is the SMILES notation for 3-(3-phenoxypropylamino)benzoic acid?
The canonical SMILES for 3-(3-phenoxypropylamino)benzoic acid is O=C(O)c1cccc(NCCCOc2ccccc2)c1.
What is the InChIKey of 3-(3-phenoxypropylamino)benzoic acid?
The InChIKey is GNEITXUGVLKUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c18-16(19)13-6-4-7-14(12-13)17-10-5-11-20-15-8-2-1-3-9-15/h1-4,6-9,12,17H,5,10-11H2,(H,18,19).
What are the key properties of 3-(3-phenoxypropylamino)benzoic acid?
3-(3-phenoxypropylamino)benzoic acid has a molecular weight of 271.32 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenoxypropylamino)benzoic acid is sourced from PubChem (CID 82096044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).