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

C13H20N2O3 — CID 63116498

IUPAC5-amino-2-[5-hydroxypentyl(methyl)amino]benzoic acid
SMILESCN(CCCCCO)c1ccc(N)cc1C(=O)O
InChIInChI=1S/C13H20N2O3/c1-15(7-3-2-4-8-16)12-6-5-10(14)9-11(12)13(17)18/h5-6,9,16H,2-4,7-8,14H2,1H3,(H,17,18)
InChIKeyFTPILOPVIKYWHT-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.57
Rot. Bonds7

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

5-amino-2-[5-hydroxypentyl(methyl)amino]benzoic acid (PubChem CID 63116498) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 5-amino-2-[5-hydroxypentyl(methyl)amino]benzoic acid.

Molecular Properties

Compound Name5-amino-2-[5-hydroxypentyl(methyl)amino]benzoic acid
PubChem CID63116498
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name5-amino-2-[5-hydroxypentyl(methyl)amino]benzoic acid
SMILESCN(CCCCCO)c1ccc(N)cc1C(=O)O
InChIInChI=1S/C13H20N2O3/c1-15(7-3-2-4-8-16)12-6-5-10(14)9-11(12)13(17)18/h5-6,9,16H,2-4,7-8,14H2,1H3,(H,17,18)
InChIKeyFTPILOPVIKYWHT-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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-[methyl(tetradecyl)amino]benzoic acid
CID 21388724
5-amino-2-[[3-(dimethylamino)-3-oxopropyl]-methylamino]benzoic acid
CID 63116577
5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoic acid
CID 63116676
2-amino-3-[5-hydroxypentyl(methyl)amino]benzoic acid
CID 107203240
5-amino-2-[bis(2-hydroxyethyl)amino]benzoic acid
CID 61235629
5-amino-2-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]benzoic acid
CID 116616299
5-amino-2-[ethyl(2-hydroxyethyl)amino]benzoic acid
CID 60989168
5-amino-2-[methyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoic acid
CID 63116508
5-amino-2-[methyl(2-thiophen-2-ylethyl)amino]benzoic acid
CID 63773831
2-[2-hydroxyethyl(methyl)amino]-5-methylbenzoic acid
CID 62514138
5-methyl-2-[methyl(pentyl)amino]benzoic acid
CID 62514125
5-amino-2-fluoro-N-(5-hydroxypentyl)-N-methylbenzamide
CID 107197368

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[5-hydroxypentyl(methyl)amino]benzoic acid?
The IUPAC name of 5-amino-2-[5-hydroxypentyl(methyl)amino]benzoic acid (CID 63116498) is 5-amino-2-[5-hydroxypentyl(methyl)amino]benzoic acid.
What is the SMILES notation for 5-amino-2-[5-hydroxypentyl(methyl)amino]benzoic acid?
The canonical SMILES for 5-amino-2-[5-hydroxypentyl(methyl)amino]benzoic acid is CN(CCCCCO)c1ccc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-2-[5-hydroxypentyl(methyl)amino]benzoic acid?
The InChIKey is FTPILOPVIKYWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-15(7-3-2-4-8-16)12-6-5-10(14)9-11(12)13(17)18/h5-6,9,16H,2-4,7-8,14H2,1H3,(H,17,18).
What are the key properties of 5-amino-2-[5-hydroxypentyl(methyl)amino]benzoic acid?
5-amino-2-[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 5-amino-2-[5-hydroxypentyl(methyl)amino]benzoic acid is sourced from PubChem (CID 63116498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).