methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]butanoate

C15H23NO4 — CID 43377806

IUPACmethyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]butanoate
SMILESCOC(=O)CCCNCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C15H23NO4/c1-18-13-7-6-12(11-14(13)19-2)8-10-16-9-4-5-15(17)20-3/h6-7,11,16H,4-5,8-10H2,1-3H3
InChIKeyVJKLQDIULRTDQH-UHFFFAOYSA-N
MW281.35 g/mol
LogP1.79
Rot. Bonds9

About methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]butanoate

methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]butanoate (PubChem CID 43377806) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]butanoate
PubChem CID43377806
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Namemethyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]butanoate
SMILESCOC(=O)CCCNCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C15H23NO4/c1-18-13-7-6-12(11-14(13)19-2)8-10-16-9-4-5-15(17)20-3/h6-7,11,16H,4-5,8-10H2,1-3H3
InChIKeyVJKLQDIULRTDQH-UHFFFAOYSA-N
XLogP1.79
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropane-1,3-diamine
CID 19926627
methyl 6-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate
CID 111215231
5-[2-(3,4-dimethoxyphenyl)ethylamino]-N'-hydroxypentanimidamide
CID 77025166
methyl 4-[[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamothioyl]amino]butanoate
CID 9054223
tert-butyl 2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate
CID 14036483
methyl 4-[2-(3,5-difluorophenyl)ethylamino]butanoate
CID 62615955
N-[2-(4-aminophenyl)ethyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride
CID 70044329
methyl 4-(2-thiophen-3-ylethylamino)butanoate
CID 61473778
N'-[2-(3,4-dichlorophenyl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;hydrochloride
CID 44522461
4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]benzoic acid
CID 3713118
N-[3-(4-chlorophenyl)propyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]pentane-1,5-diamine
CID 44522466
methyl 3-[2-(4-ethoxy-3-methoxyphenyl)ethylcarbamoylamino]propanoate
CID 108891767

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]butanoate?
The IUPAC name of methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]butanoate (CID 43377806) is methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]butanoate.
What is the SMILES notation for methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]butanoate?
The canonical SMILES for methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]butanoate is COC(=O)CCCNCCc1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]butanoate?
The InChIKey is VJKLQDIULRTDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-18-13-7-6-12(11-14(13)19-2)8-10-16-9-4-5-15(17)20-3/h6-7,11,16H,4-5,8-10H2,1-3H3.
What are the key properties of methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]butanoate?
methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]butanoate has a molecular weight of 281.35 g/mol, XLogP of 1.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]butanoate is sourced from PubChem (CID 43377806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).