methyl 2-[[(4-fluoro-3-methylphenyl)methylamino]methyl]butanoate

C14H20FNO2 — CID 115253118

IUPACmethyl 2-[[(4-fluoro-3-methylphenyl)methylamino]methyl]butanoate
SMILESCCC(CNCc1ccc(F)c(C)c1)C(=O)OC
InChIInChI=1S/C14H20FNO2/c1-4-12(14(17)18-3)9-16-8-11-5-6-13(15)10(2)7-11/h5-7,12,16H,4,8-9H2,1-3H3
InChIKeyIEPZXWUQNJUASI-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.42
Rot. Bonds6

About methyl 2-[[(4-fluoro-3-methylphenyl)methylamino]methyl]butanoate

methyl 2-[[(4-fluoro-3-methylphenyl)methylamino]methyl]butanoate (PubChem CID 115253118) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is methyl 2-[[(4-fluoro-3-methylphenyl)methylamino]methyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[[(4-fluoro-3-methylphenyl)methylamino]methyl]butanoate
PubChem CID115253118
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Namemethyl 2-[[(4-fluoro-3-methylphenyl)methylamino]methyl]butanoate
SMILESCCC(CNCc1ccc(F)c(C)c1)C(=O)OC
InChIInChI=1S/C14H20FNO2/c1-4-12(14(17)18-3)9-16-8-11-5-6-13(15)10(2)7-11/h5-7,12,16H,4,8-9H2,1-3H3
InChIKeyIEPZXWUQNJUASI-UHFFFAOYSA-N
XLogP2.42
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 ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(4-fluoro-3-methylphenyl)methylamino]methyl]butanoic acid
CID 115249888
methyl 2-[[(4-methoxy-3-methylphenyl)methylamino]methyl]butanoate
CID 115253119
N-[(4-fluoro-3-methylphenyl)methyl]-2-methylbutan-1-amine
CID 62692850
methyl 2-[[(4-propylphenyl)methylamino]methyl]butanoate
CID 115253125
methyl 2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)propanoate
CID 62121590
methyl 2-[[2-(4-chlorophenyl)ethylamino]methyl]butanoate
CID 115253212
2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]butanoic acid
CID 115185958
methyl 3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111853503
N-[(3,4-difluorophenyl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine
CID 55024563
1-amino-3-[(4-fluoro-3-methylphenyl)methyl]urea
CID 115192598
methyl 2-[(4-methoxy-3-methylphenyl)methyl]butanoate
CID 116931262
4-[[(4-fluoro-3-methylphenyl)methylamino]methyl]cyclohexan-1-amine
CID 115213421

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4-fluoro-3-methylphenyl)methylamino]methyl]butanoate?
The IUPAC name of methyl 2-[[(4-fluoro-3-methylphenyl)methylamino]methyl]butanoate (CID 115253118) is methyl 2-[[(4-fluoro-3-methylphenyl)methylamino]methyl]butanoate.
What is the SMILES notation for methyl 2-[[(4-fluoro-3-methylphenyl)methylamino]methyl]butanoate?
The canonical SMILES for methyl 2-[[(4-fluoro-3-methylphenyl)methylamino]methyl]butanoate is CCC(CNCc1ccc(F)c(C)c1)C(=O)OC.
What is the InChIKey of methyl 2-[[(4-fluoro-3-methylphenyl)methylamino]methyl]butanoate?
The InChIKey is IEPZXWUQNJUASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-4-12(14(17)18-3)9-16-8-11-5-6-13(15)10(2)7-11/h5-7,12,16H,4,8-9H2,1-3H3.
What are the key properties of methyl 2-[[(4-fluoro-3-methylphenyl)methylamino]methyl]butanoate?
methyl 2-[[(4-fluoro-3-methylphenyl)methylamino]methyl]butanoate has a molecular weight of 253.32 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4-fluoro-3-methylphenyl)methylamino]methyl]butanoate is sourced from PubChem (CID 115253118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).