methyl 3-(3,4-dimethylphenyl)-3-(propylamino)propanoate

C15H23NO2 — CID 65235819

IUPACmethyl 3-(3,4-dimethylphenyl)-3-(propylamino)propanoate
SMILESCCCNC(CC(=O)OC)c1ccc(C)c(C)c1
InChIInChI=1S/C15H23NO2/c1-5-8-16-14(10-15(17)18-4)13-7-6-11(2)12(3)9-13/h6-7,9,14,16H,5,8,10H2,1-4H3
InChIKeyPZIFXDPMWOWUMU-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.91
Rot. Bonds6

About methyl 3-(3,4-dimethylphenyl)-3-(propylamino)propanoate

methyl 3-(3,4-dimethylphenyl)-3-(propylamino)propanoate (PubChem CID 65235819) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is methyl 3-(3,4-dimethylphenyl)-3-(propylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(3,4-dimethylphenyl)-3-(propylamino)propanoate
PubChem CID65235819
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Namemethyl 3-(3,4-dimethylphenyl)-3-(propylamino)propanoate
SMILESCCCNC(CC(=O)OC)c1ccc(C)c(C)c1
InChIInChI=1S/C15H23NO2/c1-5-8-16-14(10-15(17)18-4)13-7-6-11(2)12(3)9-13/h6-7,9,14,16H,5,8,10H2,1-4H3
InChIKeyPZIFXDPMWOWUMU-UHFFFAOYSA-N
XLogP2.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(3-fluoro-4-methylphenyl)-3-(propylamino)propanoate
CID 65236016
3-(3,4-dimethylphenyl)-3-(propylamino)propanamide
CID 65235384
methyl 3-(3,4-difluorophenyl)-3-(propylamino)propanoate
CID 65235912
methyl 3-(2-methylquinolin-6-yl)-3-(propylamino)propanoate
CID 105379694
1-(3,4-dimethylphenyl)-3-methyl-N-propylbut-3-en-1-amine
CID 105004182
methyl 3-(propylamino)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 65235964
methyl 3-(propylamino)-3-pyridin-3-ylpropanoate
CID 65235647
1-(4-methoxy-3-methylphenyl)-N-propylpropan-1-amine
CID 43498177
methyl 3-(3-cyclopropylphenyl)-3-(propylamino)propanoate
CID 79976702
ethyl 2-(3,4-dimethylphenyl)-2-(propylamino)acetate
CID 60797038
1-(3,4-dimethylphenyl)-4-methoxy-N-propylpentan-1-amine
CID 105140268
ethyl 3-(4-tert-butylphenyl)-3-(propylamino)propanoate
CID 65235735

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dimethylphenyl)-3-(propylamino)propanoate?
The IUPAC name of methyl 3-(3,4-dimethylphenyl)-3-(propylamino)propanoate (CID 65235819) is methyl 3-(3,4-dimethylphenyl)-3-(propylamino)propanoate.
What is the SMILES notation for methyl 3-(3,4-dimethylphenyl)-3-(propylamino)propanoate?
The canonical SMILES for methyl 3-(3,4-dimethylphenyl)-3-(propylamino)propanoate is CCCNC(CC(=O)OC)c1ccc(C)c(C)c1.
What is the InChIKey of methyl 3-(3,4-dimethylphenyl)-3-(propylamino)propanoate?
The InChIKey is PZIFXDPMWOWUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-5-8-16-14(10-15(17)18-4)13-7-6-11(2)12(3)9-13/h6-7,9,14,16H,5,8,10H2,1-4H3.
What are the key properties of methyl 3-(3,4-dimethylphenyl)-3-(propylamino)propanoate?
methyl 3-(3,4-dimethylphenyl)-3-(propylamino)propanoate has a molecular weight of 249.35 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dimethylphenyl)-3-(propylamino)propanoate is sourced from PubChem (CID 65235819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).