2-(3-methoxypropoxy)ethyl 5-amino-2,4-dimethylbenzoate

C15H23NO4 — CID 103179344

IUPAC2-(3-methoxypropoxy)ethyl 5-amino-2,4-dimethylbenzoate
SMILESCOCCCOCCOC(=O)c1cc(N)c(C)cc1C
InChIInChI=1S/C15H23NO4/c1-11-9-12(2)14(16)10-13(11)15(17)20-8-7-19-6-4-5-18-3/h9-10H,4-8,16H2,1-3H3
InChIKeyKWWLCVVLPLKYFL-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.10
Rot. Bonds8

About 2-(3-methoxypropoxy)ethyl 5-amino-2,4-dimethylbenzoate

2-(3-methoxypropoxy)ethyl 5-amino-2,4-dimethylbenzoate (PubChem CID 103179344) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 2-(3-methoxypropoxy)ethyl 5-amino-2,4-dimethylbenzoate.

Molecular Properties

Compound Name2-(3-methoxypropoxy)ethyl 5-amino-2,4-dimethylbenzoate
PubChem CID103179344
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name2-(3-methoxypropoxy)ethyl 5-amino-2,4-dimethylbenzoate
SMILESCOCCCOCCOC(=O)c1cc(N)c(C)cc1C
InChIInChI=1S/C15H23NO4/c1-11-9-12(2)14(16)10-13(11)15(17)20-8-7-19-6-4-5-18-3/h9-10H,4-8,16H2,1-3H3
InChIKeyKWWLCVVLPLKYFL-UHFFFAOYSA-N
XLogP2.10
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.10
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-methoxyethyl 5-amino-2,4-dimethylbenzoate
CID 104538496
3-(2-methoxyethoxy)propyl 4-amino-2-methylbenzoate
CID 103403389
3-(2-methoxyethoxy)propyl 2-amino-3,5-dimethylbenzoate
CID 103403066
3-(2-methoxyethoxy)propyl 2-amino-5-iodobenzoate
CID 103403140
2-(3-methoxypropoxy)ethyl 4-amino-2-methoxybenzoate
CID 103179269
2-(3-methoxypropoxy)ethyl 4-amino-2-chlorobenzoate
CID 103178455
2-(3-methoxypropoxy)ethyl 4-amino-3-chlorobenzoate
CID 103178284
2-(3-methoxypropoxy)ethyl 2-amino-3-bromobenzoate
CID 103178661
2-(2-methoxyethoxy)ethyl 2-amino-5-hydroxybenzoate
CID 113427093
bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,5-dibromobenzene-1,4-dicarboxylate
CID 58473536
2-(2-methoxyethoxy)ethyl 2-amino-5-iodobenzoate
CID 112548868
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-amino-4-bromobenzoate
CID 104562931

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropoxy)ethyl 5-amino-2,4-dimethylbenzoate?
The IUPAC name of 2-(3-methoxypropoxy)ethyl 5-amino-2,4-dimethylbenzoate (CID 103179344) is 2-(3-methoxypropoxy)ethyl 5-amino-2,4-dimethylbenzoate.
What is the SMILES notation for 2-(3-methoxypropoxy)ethyl 5-amino-2,4-dimethylbenzoate?
The canonical SMILES for 2-(3-methoxypropoxy)ethyl 5-amino-2,4-dimethylbenzoate is COCCCOCCOC(=O)c1cc(N)c(C)cc1C.
What is the InChIKey of 2-(3-methoxypropoxy)ethyl 5-amino-2,4-dimethylbenzoate?
The InChIKey is KWWLCVVLPLKYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-11-9-12(2)14(16)10-13(11)15(17)20-8-7-19-6-4-5-18-3/h9-10H,4-8,16H2,1-3H3.
What are the key properties of 2-(3-methoxypropoxy)ethyl 5-amino-2,4-dimethylbenzoate?
2-(3-methoxypropoxy)ethyl 5-amino-2,4-dimethylbenzoate has a molecular weight of 281.35 g/mol, XLogP of 2.10, 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 5-amino-2,4-dimethylbenzoate is sourced from PubChem (CID 103179344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).