2-amino-3-octoxybenzoic acid

C15H23NO3 — CID 113333300

IUPAC2-amino-3-octoxybenzoic acid
SMILESCCCCCCCCOc1cccc(C(=O)O)c1N
InChIInChI=1S/C15H23NO3/c1-2-3-4-5-6-7-11-19-13-10-8-9-12(14(13)16)15(17)18/h8-10H,2-7,11,16H2,1H3,(H,17,18)
InChIKeyHBZJCIBDODFMTO-UHFFFAOYSA-N
MW265.35 g/mol
LogP3.71
Rot. Bonds9

About 2-amino-3-octoxybenzoic acid

2-amino-3-octoxybenzoic acid (PubChem CID 113333300) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 2-amino-3-octoxybenzoic acid.

Molecular Properties

Compound Name2-amino-3-octoxybenzoic acid
PubChem CID113333300
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name2-amino-3-octoxybenzoic acid
SMILESCCCCCCCCOc1cccc(C(=O)O)c1N
InChIInChI=1S/C15H23NO3/c1-2-3-4-5-6-7-11-19-13-10-8-9-12(14(13)16)15(17)18/h8-10H,2-7,11,16H2,1H3,(H,17,18)
InChIKeyHBZJCIBDODFMTO-UHFFFAOYSA-N
XLogP3.71
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-butoxybenzoic acid
CID 61039870
ethyl 2-amino-3-octoxybenzoate
CID 115547094
2-hydroxy-3-triacontoxybenzoic acid
CID 70421879
3-hexoxy-2-methylbenzoic acid
CID 82826739
2-nonoxybenzoic acid;zinc
CID 70396181
2-dodecoxybenzoic acid;nickel
CID 87443191
calcium;2-hexadecoxybenzoic acid;hydride
CID 173426862
2-pentoxybenzoic acid;hydrochloride
CID 70416265
3-amino-2-pentoxybenzoic acid
CID 112579762
2-phenyl-3-tridecoxybenzoic acid
CID 70434237
2-(2-heptoxyphenyl)benzoic acid
CID 70433575
methyl 2-amino-3-butoxybenzoate
CID 61039982

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-octoxybenzoic acid?
The IUPAC name of 2-amino-3-octoxybenzoic acid (CID 113333300) is 2-amino-3-octoxybenzoic acid.
What is the SMILES notation for 2-amino-3-octoxybenzoic acid?
The canonical SMILES for 2-amino-3-octoxybenzoic acid is CCCCCCCCOc1cccc(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-octoxybenzoic acid?
The InChIKey is HBZJCIBDODFMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-2-3-4-5-6-7-11-19-13-10-8-9-12(14(13)16)15(17)18/h8-10H,2-7,11,16H2,1H3,(H,17,18).
What are the key properties of 2-amino-3-octoxybenzoic acid?
2-amino-3-octoxybenzoic acid has a molecular weight of 265.35 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-octoxybenzoic acid is sourced from PubChem (CID 113333300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).