2-(3-methoxypropoxy)ethyl 4-amino-2-chlorobenzoate

C13H18ClNO4 — CID 103178455

IUPAC2-(3-methoxypropoxy)ethyl 4-amino-2-chlorobenzoate
SMILESCOCCCOCCOC(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C13H18ClNO4/c1-17-5-2-6-18-7-8-19-13(16)11-4-3-10(15)9-12(11)14/h3-4,9H,2,5-8,15H2,1H3
InChIKeyGIXBRTYDBAWBEE-UHFFFAOYSA-N
MW287.74 g/mol
LogP2.13
Rot. Bonds8

About 2-(3-methoxypropoxy)ethyl 4-amino-2-chlorobenzoate

2-(3-methoxypropoxy)ethyl 4-amino-2-chlorobenzoate (PubChem CID 103178455) has the molecular formula C13H18ClNO4 and a molecular weight of 287.74 g/mol. Its IUPAC name is 2-(3-methoxypropoxy)ethyl 4-amino-2-chlorobenzoate.

Molecular Properties

Compound Name2-(3-methoxypropoxy)ethyl 4-amino-2-chlorobenzoate
PubChem CID103178455
Molecular FormulaC13H18ClNO4
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Name2-(3-methoxypropoxy)ethyl 4-amino-2-chlorobenzoate
SMILESCOCCCOCCOC(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C13H18ClNO4/c1-17-5-2-6-18-7-8-19-13(16)11-4-3-10(15)9-12(11)14/h3-4,9H,2,5-8,15H2,1H3
InChIKeyGIXBRTYDBAWBEE-UHFFFAOYSA-N
XLogP2.13
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 52.13
H-Bond Donors ≤ 51
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-(3-methoxypropoxy)ethyl 4-amino-2-methoxybenzoate
CID 103179269
3-ethoxypropyl 4-amino-2-chlorobenzoate
CID 65180615
3-(2-methoxyethoxy)propyl 4-amino-2-methylbenzoate
CID 103403389
2-hydroxyethyl 4-amino-2-chlorobenzoate
CID 61322216
2-(3-methoxypropoxy)ethyl 4-amino-3-chlorobenzoate
CID 103178284
2-propoxyethyl 5-amino-2-chlorobenzoate
CID 63686521
2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2,5-dichlorobenzoate
CID 101066319
4,4,4-trifluorobutyl 4-amino-2-chlorobenzoate
CID 115517880
2-(3-methoxypropoxy)ethyl 5-amino-2,4-dimethylbenzoate
CID 103179344
1-(2,4-dichlorophenyl)-2-[2-(3-methoxypropoxy)ethoxy]ethanone
CID 103178840
2-(propan-2-ylamino)ethyl 4-amino-2-chlorobenzoate
CID 24835033
3-(2-methoxyethoxy)propyl 2,6-dichloropyridine-3-carboxylate
CID 106994631

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropoxy)ethyl 4-amino-2-chlorobenzoate?
The IUPAC name of 2-(3-methoxypropoxy)ethyl 4-amino-2-chlorobenzoate (CID 103178455) is 2-(3-methoxypropoxy)ethyl 4-amino-2-chlorobenzoate.
What is the SMILES notation for 2-(3-methoxypropoxy)ethyl 4-amino-2-chlorobenzoate?
The canonical SMILES for 2-(3-methoxypropoxy)ethyl 4-amino-2-chlorobenzoate is COCCCOCCOC(=O)c1ccc(N)cc1Cl.
What is the InChIKey of 2-(3-methoxypropoxy)ethyl 4-amino-2-chlorobenzoate?
The InChIKey is GIXBRTYDBAWBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4/c1-17-5-2-6-18-7-8-19-13(16)11-4-3-10(15)9-12(11)14/h3-4,9H,2,5-8,15H2,1H3.
What are the key properties of 2-(3-methoxypropoxy)ethyl 4-amino-2-chlorobenzoate?
2-(3-methoxypropoxy)ethyl 4-amino-2-chlorobenzoate has a molecular weight of 287.74 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropoxy)ethyl 4-amino-2-chlorobenzoate is sourced from PubChem (CID 103178455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).