2-amino-3-[5-hydroxypentyl(methyl)amino]benzoic acid

C13H20N2O3 — CID 107203240

IUPAC2-amino-3-[5-hydroxypentyl(methyl)amino]benzoic acid
SMILESCN(CCCCCO)c1cccc(C(=O)O)c1N
InChIInChI=1S/C13H20N2O3/c1-15(8-3-2-4-9-16)11-7-5-6-10(12(11)14)13(17)18/h5-7,16H,2-4,8-9,14H2,1H3,(H,17,18)
InChIKeySGRAOEAXSWCCOX-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.57
Rot. Bonds7

About 2-amino-3-[5-hydroxypentyl(methyl)amino]benzoic acid

2-amino-3-[5-hydroxypentyl(methyl)amino]benzoic acid (PubChem CID 107203240) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-amino-3-[5-hydroxypentyl(methyl)amino]benzoic acid.

Molecular Properties

Compound Name2-amino-3-[5-hydroxypentyl(methyl)amino]benzoic acid
PubChem CID107203240
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-amino-3-[5-hydroxypentyl(methyl)amino]benzoic acid
SMILESCN(CCCCCO)c1cccc(C(=O)O)c1N
InChIInChI=1S/C13H20N2O3/c1-15(8-3-2-4-9-16)11-7-5-6-10(12(11)14)13(17)18/h5-7,16H,2-4,8-9,14H2,1H3,(H,17,18)
InChIKeySGRAOEAXSWCCOX-UHFFFAOYSA-N
XLogP1.57
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[3-methoxypropyl(methyl)amino]benzoic acid
CID 115545998
5-amino-2-[5-hydroxypentyl(methyl)amino]benzoic acid
CID 63116498
2-[methyl(octyl)amino]benzoic acid
CID 21437831
2-amino-3-[2-(dimethylamino)ethyl-methylamino]benzamide
CID 115546160
2-amino-3-[1-hydroxypropan-2-yl(methyl)amino]benzoic acid
CID 104553690
2-amino-3-(3-hydroxypropyl)benzoic acid
CID 121470801
4-[5-hydroxypentyl(methyl)amino]quinoline-3-carboxylic acid
CID 107200323
5-[3-chloro-2-(hydroxymethyl)-N-methylanilino]pentan-1-ol
CID 107200860
5-amino-2-[methyl(tetradecyl)amino]benzoic acid
CID 21388724
6-chloro-2-[5-hydroxypentyl(methyl)amino]pyridine-3-carboxylic acid
CID 107200362
5-amino-6-[5-hydroxypentyl(methyl)amino]pyridine-2-carboxylic acid
CID 107203250
5-(3-fluoro-N-methyl-2-nitroanilino)pentan-1-ol
CID 107201821

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[5-hydroxypentyl(methyl)amino]benzoic acid?
The IUPAC name of 2-amino-3-[5-hydroxypentyl(methyl)amino]benzoic acid (CID 107203240) is 2-amino-3-[5-hydroxypentyl(methyl)amino]benzoic acid.
What is the SMILES notation for 2-amino-3-[5-hydroxypentyl(methyl)amino]benzoic acid?
The canonical SMILES for 2-amino-3-[5-hydroxypentyl(methyl)amino]benzoic acid is CN(CCCCCO)c1cccc(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-[5-hydroxypentyl(methyl)amino]benzoic acid?
The InChIKey is SGRAOEAXSWCCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-15(8-3-2-4-9-16)11-7-5-6-10(12(11)14)13(17)18/h5-7,16H,2-4,8-9,14H2,1H3,(H,17,18).
What are the key properties of 2-amino-3-[5-hydroxypentyl(methyl)amino]benzoic acid?
2-amino-3-[5-hydroxypentyl(methyl)amino]benzoic acid has a molecular weight of 252.31 g/mol, XLogP of 1.57, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[5-hydroxypentyl(methyl)amino]benzoic acid is sourced from PubChem (CID 107203240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).