3-hydroxypentyl 2-aminobenzoate

C12H17NO3 — CID 141469821

IUPAC3-hydroxypentyl 2-aminobenzoate
SMILESCCC(O)CCOC(=O)c1ccccc1N
InChIInChI=1S/C12H17NO3/c1-2-9(14)7-8-16-12(15)10-5-3-4-6-11(10)13/h3-6,9,14H,2,7-8,13H2,1H3
InChIKeySAMCNSUHUFYUDQ-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.59
Rot. Bonds5

About 3-hydroxypentyl 2-aminobenzoate

3-hydroxypentyl 2-aminobenzoate (PubChem CID 141469821) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-hydroxypentyl 2-aminobenzoate.

Molecular Properties

Compound Name3-hydroxypentyl 2-aminobenzoate
PubChem CID141469821
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-hydroxypentyl 2-aminobenzoate
SMILESCCC(O)CCOC(=O)c1ccccc1N
InChIInChI=1S/C12H17NO3/c1-2-9(14)7-8-16-12(15)10-5-3-4-6-11(10)13/h3-6,9,14H,2,7-8,13H2,1H3
InChIKeySAMCNSUHUFYUDQ-UHFFFAOYSA-N
XLogP1.59
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(4-hydroxyhexyl) benzene-1,2-dicarboxylate
CID 175223027
2-(2-ethoxyethoxy)ethyl 2-aminobenzoate
CID 82096864
1-hydroxypropyl 2-aminobenzoate
CID 22287850
3-hydroxypentyl 4-aminobenzoate
CID 142742949
dodecyl 2-aminobenzoate
CID 5095316
2-(3-methylbutoxy)ethyl 2-aminobenzoate
CID 54956515
[10-[8-(2-aminobenzoyl)oxyoctyl]-9-nonylnonadecyl] 2-aminobenzoate
CID 11468402
3-methoxypropyl 2-aminobenzoate
CID 61278385
2-trimethylsilylethyl 2-aminobenzoate
CID 154264553
2,2-difluoroethyl 2-aminobenzoate
CID 61321077
pent-3-enyl 2-aminobenzoate
CID 85151102
(3-methyl-2-oxohexyl) 2-aminobenzoate
CID 135303937

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypentyl 2-aminobenzoate?
The IUPAC name of 3-hydroxypentyl 2-aminobenzoate (CID 141469821) is 3-hydroxypentyl 2-aminobenzoate.
What is the SMILES notation for 3-hydroxypentyl 2-aminobenzoate?
The canonical SMILES for 3-hydroxypentyl 2-aminobenzoate is CCC(O)CCOC(=O)c1ccccc1N.
What is the InChIKey of 3-hydroxypentyl 2-aminobenzoate?
The InChIKey is SAMCNSUHUFYUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-2-9(14)7-8-16-12(15)10-5-3-4-6-11(10)13/h3-6,9,14H,2,7-8,13H2,1H3.
What are the key properties of 3-hydroxypentyl 2-aminobenzoate?
3-hydroxypentyl 2-aminobenzoate has a molecular weight of 223.27 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypentyl 2-aminobenzoate is sourced from PubChem (CID 141469821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).