ethyl 5-amino-3-chloro-2-[3-hydroxypropyl(methyl)amino]benzoate

C13H19ClN2O3 — CID 114230681

IUPACethyl 5-amino-3-chloro-2-[3-hydroxypropyl(methyl)amino]benzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1N(C)CCCO
InChIInChI=1S/C13H19ClN2O3/c1-3-19-13(18)10-7-9(15)8-11(14)12(10)16(2)5-4-6-17/h7-8,17H,3-6,15H2,1-2H3
InChIKeyJNCMCSCLIIULKR-UHFFFAOYSA-N
MW286.76 g/mol
LogP1.92
Rot. Bonds6

About ethyl 5-amino-3-chloro-2-[3-hydroxypropyl(methyl)amino]benzoate

ethyl 5-amino-3-chloro-2-[3-hydroxypropyl(methyl)amino]benzoate (PubChem CID 114230681) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is ethyl 5-amino-3-chloro-2-[3-hydroxypropyl(methyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 5-amino-3-chloro-2-[3-hydroxypropyl(methyl)amino]benzoate
PubChem CID114230681
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Nameethyl 5-amino-3-chloro-2-[3-hydroxypropyl(methyl)amino]benzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1N(C)CCCO
InChIInChI=1S/C13H19ClN2O3/c1-3-19-13(18)10-7-9(15)8-11(14)12(10)16(2)5-4-6-17/h7-8,17H,3-6,15H2,1-2H3
InChIKeyJNCMCSCLIIULKR-UHFFFAOYSA-N
XLogP1.92
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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CID 107196709
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ethyl 5-amino-3-chloro-2-[ethyl(1-methoxypropan-2-yl)amino]benzoate
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CID 171022222
ethyl 5-amino-3-chloro-2-(4-hydroxypiperidin-1-yl)benzoate
CID 107193389
ethyl 5-amino-3-chloro-2-[2-[cyclopropyl(methyl)amino]ethoxy]benzoate
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diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
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5-amino-3-chloro-2-[ethyl(2-hydroxyethyl)amino]benzamide
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CID 114230720
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-chloro-2-[3-hydroxypropyl(methyl)amino]benzoate?
The IUPAC name of ethyl 5-amino-3-chloro-2-[3-hydroxypropyl(methyl)amino]benzoate (CID 114230681) is ethyl 5-amino-3-chloro-2-[3-hydroxypropyl(methyl)amino]benzoate.
What is the SMILES notation for ethyl 5-amino-3-chloro-2-[3-hydroxypropyl(methyl)amino]benzoate?
The canonical SMILES for ethyl 5-amino-3-chloro-2-[3-hydroxypropyl(methyl)amino]benzoate is CCOC(=O)c1cc(N)cc(Cl)c1N(C)CCCO.
What is the InChIKey of ethyl 5-amino-3-chloro-2-[3-hydroxypropyl(methyl)amino]benzoate?
The InChIKey is JNCMCSCLIIULKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3/c1-3-19-13(18)10-7-9(15)8-11(14)12(10)16(2)5-4-6-17/h7-8,17H,3-6,15H2,1-2H3.
What are the key properties of ethyl 5-amino-3-chloro-2-[3-hydroxypropyl(methyl)amino]benzoate?
ethyl 5-amino-3-chloro-2-[3-hydroxypropyl(methyl)amino]benzoate has a molecular weight of 286.76 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-chloro-2-[3-hydroxypropyl(methyl)amino]benzoate is sourced from PubChem (CID 114230681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).