ethyl 2-amino-4-(3-chloropropoxy)-5-methoxybenzoate

C13H18ClNO4 — CID 23033019

IUPACethyl 2-amino-4-(3-chloropropoxy)-5-methoxybenzoate
SMILESCCOC(=O)c1cc(OC)c(OCCCCl)cc1N
InChIInChI=1S/C13H18ClNO4/c1-3-18-13(16)9-7-11(17-2)12(8-10(9)15)19-6-4-5-14/h7-8H,3-6,15H2,1-2H3
InChIKeyZHWAHBXAWPQSIY-UHFFFAOYSA-N
MW287.74 g/mol
LogP2.46
Rot. Bonds7

About ethyl 2-amino-4-(3-chloropropoxy)-5-methoxybenzoate

ethyl 2-amino-4-(3-chloropropoxy)-5-methoxybenzoate (PubChem CID 23033019) has the molecular formula C13H18ClNO4 and a molecular weight of 287.74 g/mol. Its IUPAC name is ethyl 2-amino-4-(3-chloropropoxy)-5-methoxybenzoate.

Molecular Properties

Compound Nameethyl 2-amino-4-(3-chloropropoxy)-5-methoxybenzoate
PubChem CID23033019
Molecular FormulaC13H18ClNO4
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Nameethyl 2-amino-4-(3-chloropropoxy)-5-methoxybenzoate
SMILESCCOC(=O)c1cc(OC)c(OCCCCl)cc1N
InChIInChI=1S/C13H18ClNO4/c1-3-18-13(16)9-7-11(17-2)12(8-10(9)15)19-6-4-5-14/h7-8H,3-6,15H2,1-2H3
InChIKeyZHWAHBXAWPQSIY-UHFFFAOYSA-N
XLogP2.46
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethyl 2-amino-4,5-bis(2-methoxyethoxy)benzoate
CID 143274795
methyl 3-amino-7-(3-chloropropoxy)-6-methoxynaphthalene-2-carboxylate
CID 10936217
ethyl 2-amino-5-methoxy-4-[2-(tetrazol-2-yl)ethoxy]benzoate
CID 11748809
methyl 2-amino-5-methoxy-4-(2-methoxyethoxy)benzoate
CID 66876535
2-amino-4-methoxy-5-pentoxybenzoic acid
CID 43380063
diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate
CID 639937
1-[2-amino-5-methoxy-4-(2-methoxyethoxy)phenyl]ethanone
CID 10823895
ethyl 2-fluoro-4,5-dimethoxybenzoate
CID 163198249
2-amino-5-[3-(dimethylamino)-3-oxopropoxy]-4-methoxybenzoic acid
CID 60961608
prop-2-enyl 2-amino-4,5-dimethoxybenzoate
CID 19432548
ethyl 2-amino-4-(2-methoxyethoxy)-5-(2-morpholin-4-ylethoxy)benzoate
CID 11079114
ethyl 5-[3-(3-chloropropoxy)-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169401727

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(3-chloropropoxy)-5-methoxybenzoate?
The IUPAC name of ethyl 2-amino-4-(3-chloropropoxy)-5-methoxybenzoate (CID 23033019) is ethyl 2-amino-4-(3-chloropropoxy)-5-methoxybenzoate.
What is the SMILES notation for ethyl 2-amino-4-(3-chloropropoxy)-5-methoxybenzoate?
The canonical SMILES for ethyl 2-amino-4-(3-chloropropoxy)-5-methoxybenzoate is CCOC(=O)c1cc(OC)c(OCCCCl)cc1N.
What is the InChIKey of ethyl 2-amino-4-(3-chloropropoxy)-5-methoxybenzoate?
The InChIKey is ZHWAHBXAWPQSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4/c1-3-18-13(16)9-7-11(17-2)12(8-10(9)15)19-6-4-5-14/h7-8H,3-6,15H2,1-2H3.
What are the key properties of ethyl 2-amino-4-(3-chloropropoxy)-5-methoxybenzoate?
ethyl 2-amino-4-(3-chloropropoxy)-5-methoxybenzoate has a molecular weight of 287.74 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(3-chloropropoxy)-5-methoxybenzoate is sourced from PubChem (CID 23033019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).