3-hydroxy-4-(octylamino)benzoic acid

C15H23NO3 — CID 22040304

IUPAC3-hydroxy-4-(octylamino)benzoic acid
SMILESCCCCCCCCNc1ccc(C(=O)O)cc1O
InChIInChI=1S/C15H23NO3/c1-2-3-4-5-6-7-10-16-13-9-8-12(15(18)19)11-14(13)17/h8-9,11,16-17H,2-7,10H2,1H3,(H,18,19)
InChIKeyDFNGBUQIENRXJP-UHFFFAOYSA-N
MW265.35 g/mol
LogP3.86
Rot. Bonds9

About 3-hydroxy-4-(octylamino)benzoic acid

3-hydroxy-4-(octylamino)benzoic acid (PubChem CID 22040304) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 3-hydroxy-4-(octylamino)benzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-(octylamino)benzoic acid
PubChem CID22040304
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name3-hydroxy-4-(octylamino)benzoic acid
SMILESCCCCCCCCNc1ccc(C(=O)O)cc1O
InChIInChI=1S/C15H23NO3/c1-2-3-4-5-6-7-10-16-13-9-8-12(15(18)19)11-14(13)17/h8-9,11,16-17H,2-7,10H2,1H3,(H,18,19)
InChIKeyDFNGBUQIENRXJP-UHFFFAOYSA-N
XLogP3.86
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(methylamino)-3-(pentylamino)benzoic acid
CID 18929721
3-ethylsulfonyl-4-(hexylamino)benzoic acid
CID 165109851
4-fluoro-3-(heptylamino)benzoic acid
CID 43728150
4-(hexadec-4-enylamino)-3-methylbenzoic acid
CID 54038503
4-[[(E)-hexadec-4-enyl]amino]-3-methylbenzoic acid
CID 20536479
5-ethyl-2-(pentylamino)phenol
CID 70255943
2-(hexadecylamino)phenol
CID 154256819
3-hydroxy-4-undecylbenzoic acid
CID 101311225
4-(6-hydroxyhexylamino)-3-methylbenzoic acid
CID 114009295
3-hydroxy-4-(propylcarbamoylamino)benzoic acid
CID 60829260
4-(heptylamino)-3-methylbenzamide
CID 43706885
4-[[butyl(ethyl)carbamoyl]amino]-3-hydroxybenzoic acid
CID 61186414

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(octylamino)benzoic acid?
The IUPAC name of 3-hydroxy-4-(octylamino)benzoic acid (CID 22040304) is 3-hydroxy-4-(octylamino)benzoic acid.
What is the SMILES notation for 3-hydroxy-4-(octylamino)benzoic acid?
The canonical SMILES for 3-hydroxy-4-(octylamino)benzoic acid is CCCCCCCCNc1ccc(C(=O)O)cc1O.
What is the InChIKey of 3-hydroxy-4-(octylamino)benzoic acid?
The InChIKey is DFNGBUQIENRXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-2-3-4-5-6-7-10-16-13-9-8-12(15(18)19)11-14(13)17/h8-9,11,16-17H,2-7,10H2,1H3,(H,18,19).
What are the key properties of 3-hydroxy-4-(octylamino)benzoic acid?
3-hydroxy-4-(octylamino)benzoic acid has a molecular weight of 265.35 g/mol, XLogP of 3.86, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(octylamino)benzoic acid is sourced from PubChem (CID 22040304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).