4-aminobenzoic acid;(2R)-octan-2-ol

C15H25NO3 — CID 71443340

IUPAC4-aminobenzoic acid;(2R)-octan-2-ol
SMILESCCCCCC[C@@H](C)O.Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C8H18O.C7H7NO2/c1-3-4-5-6-7-8(2)9;8-6-3-1-5(2-4-6)7(9)10/h8-9H,3-7H2,1-2H3;1-4H,8H2,(H,9,10)/t8-;/m1./s1
InChIKeyLJXDQZGQEXTVKB-DDWIOCJRSA-N
MW267.37 g/mol
LogP3.30
Rot. Bonds6

About 4-aminobenzoic acid;(2R)-octan-2-ol

4-aminobenzoic acid;(2R)-octan-2-ol (PubChem CID 71443340) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is 4-aminobenzoic acid;(2R)-octan-2-ol.

Molecular Properties

Compound Name4-aminobenzoic acid;(2R)-octan-2-ol
PubChem CID71443340
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Name4-aminobenzoic acid;(2R)-octan-2-ol
SMILESCCCCCC[C@@H](C)O.Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C8H18O.C7H7NO2/c1-3-4-5-6-7-8(2)9;8-6-3-1-5(2-4-6)7(9)10/h8-9H,3-7H2,1-2H3;1-4H,8H2,(H,9,10)/t8-;/m1./s1
InChIKeyLJXDQZGQEXTVKB-DDWIOCJRSA-N
XLogP3.30
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-aminobenzoic acid;(2R)-octan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(4-aminobenzoic acid);butane-1,1-diol
CID 66968350
4-aminobenzoic acid;octadecanoic acid;titanium;dihydrate
CID 88657157
4-[1-(4-carboxyphenyl)octyl]benzoic acid
CID 22642355
1,3-bis(4-aminophenyl)-2-pentylpropane-1,3-dione
CID 172726729
acetic acid;tridecan-2-ol
CID 71339808
4-(2-methyldecanoyloxy)benzoic acid
CID 19889091
4-aminobenzoic acid;1-(2,8-dimethylnonylamino)propan-2-ol;hydrochloride
CID 21150227
hexane-2,4-diol;bis(4-hexylbenzoic acid)
CID 121293587
henicosan-2-ol
CID 14151023
docosan-2-ol
CID 14151025
octan-2-ol
CID 20083
(2S)-octadecan-2-ol
CID 25022019

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzoic acid;(2R)-octan-2-ol?
The IUPAC name of 4-aminobenzoic acid;(2R)-octan-2-ol (CID 71443340) is 4-aminobenzoic acid;(2R)-octan-2-ol.
What is the SMILES notation for 4-aminobenzoic acid;(2R)-octan-2-ol?
The canonical SMILES for 4-aminobenzoic acid;(2R)-octan-2-ol is CCCCCC[C@@H](C)O.Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-aminobenzoic acid;(2R)-octan-2-ol?
The InChIKey is LJXDQZGQEXTVKB-DDWIOCJRSA-N. The full InChI is InChI=1S/C8H18O.C7H7NO2/c1-3-4-5-6-7-8(2)9;8-6-3-1-5(2-4-6)7(9)10/h8-9H,3-7H2,1-2H3;1-4H,8H2,(H,9,10)/t8-;/m1./s1.
What are the key properties of 4-aminobenzoic acid;(2R)-octan-2-ol?
4-aminobenzoic acid;(2R)-octan-2-ol has a molecular weight of 267.37 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzoic acid;(2R)-octan-2-ol is sourced from PubChem (CID 71443340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).