2-(4-hydroxypentylamino)-4-methylbenzoic acid

C13H19NO3 — CID 106136495

IUPAC2-(4-hydroxypentylamino)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(NCCCC(C)O)c1
InChIInChI=1S/C13H19NO3/c1-9-5-6-11(13(16)17)12(8-9)14-7-3-4-10(2)15/h5-6,8,10,14-15H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyFZYTYAJJROQVBT-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.27
Rot. Bonds6

About 2-(4-hydroxypentylamino)-4-methylbenzoic acid

2-(4-hydroxypentylamino)-4-methylbenzoic acid (PubChem CID 106136495) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-(4-hydroxypentylamino)-4-methylbenzoic acid.

Molecular Properties

Compound Name2-(4-hydroxypentylamino)-4-methylbenzoic acid
PubChem CID106136495
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-(4-hydroxypentylamino)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(NCCCC(C)O)c1
InChIInChI=1S/C13H19NO3/c1-9-5-6-11(13(16)17)12(8-9)14-7-3-4-10(2)15/h5-6,8,10,14-15H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyFZYTYAJJROQVBT-UHFFFAOYSA-N
XLogP2.27
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-hydroxypentylamino)-4-methylbenzoic acid 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

4-methyl-2-(5-methylhexylamino)benzoic acid
CID 115325938
4-methyl-2-(7-methyloctylamino)benzoic acid
CID 107815537
2-(4-methoxybutylamino)-4-methylbenzoic acid
CID 62710496
5-fluoro-2-(4-hydroxypentylamino)benzoic acid
CID 106137596
6-(4-hydroxypentylamino)-2-methylpyridine-3-carboxylic acid
CID 106136497
4-(4-hydroxypentylamino)pyridine-3-carboxylic acid
CID 106136496
2-[2-(3-hydroxypropylsulfanyl)ethylamino]-4-methylbenzoic acid
CID 106305441
5-methyl-2-(3-methylbutylamino)benzoic acid
CID 18802499
2-(3-hydroxybutylamino)-4-nitrobenzoic acid
CID 64912934
4-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzoic acid
CID 79356430
4-chloro-2-(5-methylhexylamino)benzoic acid
CID 113287884
2-(butylamino)-5-methylbenzoic acid
CID 18802498

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxypentylamino)-4-methylbenzoic acid?
The IUPAC name of 2-(4-hydroxypentylamino)-4-methylbenzoic acid (CID 106136495) is 2-(4-hydroxypentylamino)-4-methylbenzoic acid.
What is the SMILES notation for 2-(4-hydroxypentylamino)-4-methylbenzoic acid?
The canonical SMILES for 2-(4-hydroxypentylamino)-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(NCCCC(C)O)c1.
What is the InChIKey of 2-(4-hydroxypentylamino)-4-methylbenzoic acid?
The InChIKey is FZYTYAJJROQVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9-5-6-11(13(16)17)12(8-9)14-7-3-4-10(2)15/h5-6,8,10,14-15H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 2-(4-hydroxypentylamino)-4-methylbenzoic acid?
2-(4-hydroxypentylamino)-4-methylbenzoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxypentylamino)-4-methylbenzoic acid is sourced from PubChem (CID 106136495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).