methyl 2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)propanoate

C12H16FNO2 — CID 62121590

IUPACmethyl 2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)propanoate
SMILESCOC(=O)C(CN)Cc1ccc(F)c(C)c1
InChIInChI=1S/C12H16FNO2/c1-8-5-9(3-4-11(8)13)6-10(7-14)12(15)16-2/h3-5,10H,6-7,14H2,1-2H3
InChIKeyJTOJSXJPZNJPMQ-UHFFFAOYSA-N
MW225.26 g/mol
LogP1.42
Rot. Bonds4

About methyl 2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)propanoate

methyl 2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)propanoate (PubChem CID 62121590) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)propanoate
PubChem CID62121590
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Namemethyl 2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)propanoate
SMILESCOC(=O)C(CN)Cc1ccc(F)c(C)c1
InChIInChI=1S/C12H16FNO2/c1-8-5-9(3-4-11(8)13)6-10(7-14)12(15)16-2/h3-5,10H,6-7,14H2,1-2H3
InChIKeyJTOJSXJPZNJPMQ-UHFFFAOYSA-N
XLogP1.42
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)-N-propan-2-ylpropanamide
CID 62121929
2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)-N,N-dimethylpropanamide
CID 62122108
methyl 2-(aminomethyl)-3-(4-methylphenyl)propanoate
CID 43148192
methyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-fluoro-3-methylphenyl)propanoate
CID 69419081
methyl 2-[[(4-fluoro-3-methylphenyl)methylamino]methyl]butanoate
CID 115253118
methyl 2-(aminomethyl)-3-(3-methylphenyl)propanoate;hydrochloride
CID 50988546
methyl 2-(aminomethyl)-3-(6-methyl-3-pyridinyl)propanoate
CID 104822729
2-[(4-fluoro-3-methylphenyl)methyl]propanedioic acid
CID 170895434
methyl 2-(aminomethyl)-3-(3-methylsulfanylphenyl)propanoate
CID 156849132
methyl 2-(aminomethyl)-3-(4-tert-butylphenyl)propanoate
CID 43148220
methyl 2-(aminomethyl)-3-(2,3-difluorophenyl)propanoate
CID 63669742
methyl (2S)-2-amino-3-[3-(deuteriomethyl)-4-fluorophenyl]propanoate;hydrochloride
CID 141024955

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)propanoate?
The IUPAC name of methyl 2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)propanoate (CID 62121590) is methyl 2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)propanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)propanoate?
The canonical SMILES for methyl 2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)propanoate is COC(=O)C(CN)Cc1ccc(F)c(C)c1.
What is the InChIKey of methyl 2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)propanoate?
The InChIKey is JTOJSXJPZNJPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-8-5-9(3-4-11(8)13)6-10(7-14)12(15)16-2/h3-5,10H,6-7,14H2,1-2H3.
What are the key properties of methyl 2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)propanoate?
methyl 2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)propanoate has a molecular weight of 225.26 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)propanoate is sourced from PubChem (CID 62121590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).