2-(3-methoxypropylamino)ethyl 4-aminobenzoate;hydrochloride

C13H21ClN2O3 — CID 53423189

IUPAC2-(3-methoxypropylamino)ethyl 4-aminobenzoate;hydrochloride
SMILESCOCCCNCCOC(=O)c1ccc(N)cc1.Cl
InChIInChI=1S/C13H20N2O3.ClH/c1-17-9-2-7-15-8-10-18-13(16)11-3-5-12(14)6-4-11;/h3-6,15H,2,7-10,14H2,1H3;1H
InChIKeyOHMDOSCZGLNLAV-UHFFFAOYSA-N
MW288.77 g/mol
LogP1.47
Rot. Bonds8

About 2-(3-methoxypropylamino)ethyl 4-aminobenzoate;hydrochloride

2-(3-methoxypropylamino)ethyl 4-aminobenzoate;hydrochloride (PubChem CID 53423189) has the molecular formula C13H21ClN2O3 and a molecular weight of 288.77 g/mol. Its IUPAC name is 2-(3-methoxypropylamino)ethyl 4-aminobenzoate;hydrochloride.

Molecular Properties

Compound Name2-(3-methoxypropylamino)ethyl 4-aminobenzoate;hydrochloride
PubChem CID53423189
Molecular FormulaC13H21ClN2O3
Molecular Weight288.77 g/mol
Exact Mass288.12
IUPAC Name2-(3-methoxypropylamino)ethyl 4-aminobenzoate;hydrochloride
SMILESCOCCCNCCOC(=O)c1ccc(N)cc1.Cl
InChIInChI=1S/C13H20N2O3.ClH/c1-17-9-2-7-15-8-10-18-13(16)11-3-5-12(14)6-4-11;/h3-6,15H,2,7-10,14H2,1H3;1H
InChIKeyOHMDOSCZGLNLAV-UHFFFAOYSA-N
XLogP1.47
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(ethylamino)ethyl 4-aminobenzoate
CID 45089797
[2-(3-methoxypropylamino)-2-oxoethyl] 4-aminobenzoate
CID 60625420
12-(4-aminobenzoyl)oxydodecyl 4-aminobenzoate
CID 43836069
methoxymethyl 4-aminobenzoate
CID 65364414
3-(propylamino)propyl 4-methylbenzoate
CID 82532730
azane;butyl 4-aminobenzoate
CID 175088613
3-trimethoxysilylpropyl 4-aminobenzoate
CID 142678171
3-(butylamino)propyl 4-fluorobenzoate
CID 82532339
3-methoxypropyl 4-sulfanylbenzoate
CID 107018239
tetradecyl 4-aminobenzoate
CID 66970570
4-methoxybutyl 4-acetylbenzoate;2-methoxyethyl 4-acetylbenzoate
CID 158601730
2-[2-[2-(4-aminobenzoyl)oxyethoxy]ethoxy]ethyl 4-aminobenzoate
CID 22467709

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropylamino)ethyl 4-aminobenzoate;hydrochloride?
The IUPAC name of 2-(3-methoxypropylamino)ethyl 4-aminobenzoate;hydrochloride (CID 53423189) is 2-(3-methoxypropylamino)ethyl 4-aminobenzoate;hydrochloride.
What is the SMILES notation for 2-(3-methoxypropylamino)ethyl 4-aminobenzoate;hydrochloride?
The canonical SMILES for 2-(3-methoxypropylamino)ethyl 4-aminobenzoate;hydrochloride is COCCCNCCOC(=O)c1ccc(N)cc1.Cl.
What is the InChIKey of 2-(3-methoxypropylamino)ethyl 4-aminobenzoate;hydrochloride?
The InChIKey is OHMDOSCZGLNLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3.ClH/c1-17-9-2-7-15-8-10-18-13(16)11-3-5-12(14)6-4-11;/h3-6,15H,2,7-10,14H2,1H3;1H.
What are the key properties of 2-(3-methoxypropylamino)ethyl 4-aminobenzoate;hydrochloride?
2-(3-methoxypropylamino)ethyl 4-aminobenzoate;hydrochloride has a molecular weight of 288.77 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropylamino)ethyl 4-aminobenzoate;hydrochloride is sourced from PubChem (CID 53423189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).