2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(aminomethyl)benzoate

C15H23NO5 — CID 104563130

IUPAC2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(aminomethyl)benzoate
SMILESCOCCOCCOCCOC(=O)c1cccc(CN)c1
InChIInChI=1S/C15H23NO5/c1-18-5-6-19-7-8-20-9-10-21-15(17)14-4-2-3-13(11-14)12-16/h2-4,11H,5-10,12,16H2,1H3
InChIKeyYHVNOUGORNQQMM-UHFFFAOYSA-N
MW297.35 g/mol
LogP0.98
Rot. Bonds11

About 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(aminomethyl)benzoate

2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(aminomethyl)benzoate (PubChem CID 104563130) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(aminomethyl)benzoate.

Molecular Properties

Compound Name2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(aminomethyl)benzoate
PubChem CID104563130
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Name2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(aminomethyl)benzoate
SMILESCOCCOCCOCCOC(=O)c1cccc(CN)c1
InChIInChI=1S/C15H23NO5/c1-18-5-6-19-7-8-20-9-10-21-15(17)14-4-2-3-13(11-14)12-16/h2-4,11H,5-10,12,16H2,1H3
InChIKeyYHVNOUGORNQQMM-UHFFFAOYSA-N
XLogP0.98
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(aminomethyl)benzoate;molecular hydrogen
CID 144769732
2-(2-methoxyethoxy)ethyl 3-sulfanylbenzoate
CID 107019065
ethyl 3-(aminomethyl)benzoate
CID 15079215
2-(3-methoxypropoxy)ethyl 4-(aminomethyl)benzoate
CID 103178437
hexyl 3-(aminomethyl)benzoate
CID 61302496
methyl 3-(2-aminoethyl)benzoate
CID 10511548
2-decoxyethyl 3-butylbenzoate
CID 140608717
2-thiophen-2-ylethyl 3-(aminomethyl)benzoate
CID 54966662
propyl 3-(methoxymethyl)benzoate
CID 78846700
methyl 3-[3-(aminomethyl)anilino]benzoate
CID 117027328
propyl 3-(methoxymethoxymethyl)benzoate
CID 174489069
ethyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]benzoate
CID 122582431

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(aminomethyl)benzoate?
The IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(aminomethyl)benzoate (CID 104563130) is 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(aminomethyl)benzoate.
What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(aminomethyl)benzoate?
The canonical SMILES for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(aminomethyl)benzoate is COCCOCCOCCOC(=O)c1cccc(CN)c1.
What is the InChIKey of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(aminomethyl)benzoate?
The InChIKey is YHVNOUGORNQQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5/c1-18-5-6-19-7-8-20-9-10-21-15(17)14-4-2-3-13(11-14)12-16/h2-4,11H,5-10,12,16H2,1H3.
What are the key properties of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(aminomethyl)benzoate?
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(aminomethyl)benzoate has a molecular weight of 297.35 g/mol, XLogP of 0.98, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(aminomethyl)benzoate is sourced from PubChem (CID 104563130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).