methyl 3-(3-fluoro-4-methylphenyl)-3-(propylamino)propanoate

C14H20FNO2 — CID 65236016

IUPACmethyl 3-(3-fluoro-4-methylphenyl)-3-(propylamino)propanoate
SMILESCCCNC(CC(=O)OC)c1ccc(C)c(F)c1
InChIInChI=1S/C14H20FNO2/c1-4-7-16-13(9-14(17)18-3)11-6-5-10(2)12(15)8-11/h5-6,8,13,16H,4,7,9H2,1-3H3
InChIKeyAAUAZEBGPPRCNQ-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.74
Rot. Bonds6

About methyl 3-(3-fluoro-4-methylphenyl)-3-(propylamino)propanoate

methyl 3-(3-fluoro-4-methylphenyl)-3-(propylamino)propanoate (PubChem CID 65236016) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is methyl 3-(3-fluoro-4-methylphenyl)-3-(propylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-fluoro-4-methylphenyl)-3-(propylamino)propanoate
PubChem CID65236016
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Namemethyl 3-(3-fluoro-4-methylphenyl)-3-(propylamino)propanoate
SMILESCCCNC(CC(=O)OC)c1ccc(C)c(F)c1
InChIInChI=1S/C14H20FNO2/c1-4-7-16-13(9-14(17)18-3)11-6-5-10(2)12(15)8-11/h5-6,8,13,16H,4,7,9H2,1-3H3
InChIKeyAAUAZEBGPPRCNQ-UHFFFAOYSA-N
XLogP2.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(3,4-difluorophenyl)-3-(propylamino)propanoate
CID 65235912
methyl 3-(3,4-dimethylphenyl)-3-(propylamino)propanoate
CID 65235819
1-(3-fluoro-4-methylphenyl)-3-methoxy-N-propylbutan-1-amine
CID 107129130
1-(3-fluoro-4-methylphenyl)-3-methoxy-3-methyl-N-propylbutan-1-amine
CID 107130389
methyl 3-(propylamino)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 65235964
3-(3-fluoro-4-methoxyphenyl)-3-(propylamino)propanoic acid
CID 65234362
methyl 3-(2-methylquinolin-6-yl)-3-(propylamino)propanoate
CID 105379694
methyl 3-(2,4-difluorophenyl)-3-(propylamino)propanoate
CID 65235593
3-(ethylamino)-3-(3-fluoro-4-methylphenyl)propanamide
CID 65234349
1-(3-fluoro-4-methylphenyl)-N-propylhexan-1-amine
CID 63413658
methyl 3-(propylamino)-3-pyridin-3-ylpropanoate
CID 65235647
methyl 3-(3-cyclopropylphenyl)-3-(propylamino)propanoate
CID 79976702

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-fluoro-4-methylphenyl)-3-(propylamino)propanoate?
The IUPAC name of methyl 3-(3-fluoro-4-methylphenyl)-3-(propylamino)propanoate (CID 65236016) is methyl 3-(3-fluoro-4-methylphenyl)-3-(propylamino)propanoate.
What is the SMILES notation for methyl 3-(3-fluoro-4-methylphenyl)-3-(propylamino)propanoate?
The canonical SMILES for methyl 3-(3-fluoro-4-methylphenyl)-3-(propylamino)propanoate is CCCNC(CC(=O)OC)c1ccc(C)c(F)c1.
What is the InChIKey of methyl 3-(3-fluoro-4-methylphenyl)-3-(propylamino)propanoate?
The InChIKey is AAUAZEBGPPRCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-4-7-16-13(9-14(17)18-3)11-6-5-10(2)12(15)8-11/h5-6,8,13,16H,4,7,9H2,1-3H3.
What are the key properties of methyl 3-(3-fluoro-4-methylphenyl)-3-(propylamino)propanoate?
methyl 3-(3-fluoro-4-methylphenyl)-3-(propylamino)propanoate has a molecular weight of 253.32 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-fluoro-4-methylphenyl)-3-(propylamino)propanoate is sourced from PubChem (CID 65236016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).