methyl 4-(3,4-dimethoxyphenyl)-3-(propylamino)butanoate

C16H25NO4 — CID 82351427

IUPACmethyl 4-(3,4-dimethoxyphenyl)-3-(propylamino)butanoate
SMILESCCCNC(CC(=O)OC)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C16H25NO4/c1-5-8-17-13(11-16(18)21-4)9-12-6-7-14(19-2)15(10-12)20-3/h6-7,10,13,17H,5,8-9,11H2,1-4H3
InChIKeyJWTINFJQEHSTDS-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.18
Rot. Bonds9

About methyl 4-(3,4-dimethoxyphenyl)-3-(propylamino)butanoate

methyl 4-(3,4-dimethoxyphenyl)-3-(propylamino)butanoate (PubChem CID 82351427) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is methyl 4-(3,4-dimethoxyphenyl)-3-(propylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(3,4-dimethoxyphenyl)-3-(propylamino)butanoate
PubChem CID82351427
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Namemethyl 4-(3,4-dimethoxyphenyl)-3-(propylamino)butanoate
SMILESCCCNC(CC(=O)OC)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C16H25NO4/c1-5-8-17-13(11-16(18)21-4)9-12-6-7-14(19-2)15(10-12)20-3/h6-7,10,13,17H,5,8-9,11H2,1-4H3
InChIKeyJWTINFJQEHSTDS-UHFFFAOYSA-N
XLogP2.18
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(3,4-dimethoxyphenyl)-3-(ethylamino)butanoate
CID 82351429
methyl 4-(3,4-dimethoxyphenyl)-3-(prop-2-enylamino)butanoate
CID 82351430
1-(3,4-dimethoxyphenyl)-4-methyl-N-propylpentan-2-amine
CID 60865170
1-(3,4-dimethoxyphenyl)-N-propylpropan-2-amine
CID 43200450
1-cyclobutyl-3-(3,4-dimethoxyphenyl)-N-propylpropan-2-amine
CID 65458593
ethyl 4-(4-methylphenyl)-3-(propylamino)butanoate
CID 82351699
methyl 3-(2-methoxyethylamino)-4-(4-propylphenyl)butanoate
CID 82351588
methyl 3-[3-(3,4-dimethoxyphenyl)propanoylamino]pentanoate
CID 110476823
methyl 4-(4-fluoro-3-methylphenyl)-3-(pentylamino)butanoate
CID 82351496
methyl 4-(3,4-difluorophenyl)-3-(2-hydroxyethylamino)butanoate
CID 82351608
2-(aminomethyl)-3-(3,4-dimethoxyphenyl)-N-propylpropanamide
CID 62095764
1-(3,4-dimethoxyphenyl)-2-methyl-N-propylhexan-3-amine
CID 83052232

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-dimethoxyphenyl)-3-(propylamino)butanoate?
The IUPAC name of methyl 4-(3,4-dimethoxyphenyl)-3-(propylamino)butanoate (CID 82351427) is methyl 4-(3,4-dimethoxyphenyl)-3-(propylamino)butanoate.
What is the SMILES notation for methyl 4-(3,4-dimethoxyphenyl)-3-(propylamino)butanoate?
The canonical SMILES for methyl 4-(3,4-dimethoxyphenyl)-3-(propylamino)butanoate is CCCNC(CC(=O)OC)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 4-(3,4-dimethoxyphenyl)-3-(propylamino)butanoate?
The InChIKey is JWTINFJQEHSTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-5-8-17-13(11-16(18)21-4)9-12-6-7-14(19-2)15(10-12)20-3/h6-7,10,13,17H,5,8-9,11H2,1-4H3.
What are the key properties of methyl 4-(3,4-dimethoxyphenyl)-3-(propylamino)butanoate?
methyl 4-(3,4-dimethoxyphenyl)-3-(propylamino)butanoate has a molecular weight of 295.38 g/mol, XLogP of 2.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-dimethoxyphenyl)-3-(propylamino)butanoate is sourced from PubChem (CID 82351427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).