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

C12H17NO2 — CID 43148192

IUPACmethyl 2-(aminomethyl)-3-(4-methylphenyl)propanoate
SMILESCOC(=O)C(CN)Cc1ccc(C)cc1
InChIInChI=1S/C12H17NO2/c1-9-3-5-10(6-4-9)7-11(8-13)12(14)15-2/h3-6,11H,7-8,13H2,1-2H3
InChIKeyVPUKVVPIACLWAQ-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.29
Rot. Bonds4

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

methyl 2-(aminomethyl)-3-(4-methylphenyl)propanoate (PubChem CID 43148192) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-3-(4-methylphenyl)propanoate
PubChem CID43148192
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namemethyl 2-(aminomethyl)-3-(4-methylphenyl)propanoate
SMILESCOC(=O)C(CN)Cc1ccc(C)cc1
InChIInChI=1S/C12H17NO2/c1-9-3-5-10(6-4-9)7-11(8-13)12(14)15-2/h3-6,11H,7-8,13H2,1-2H3
InChIKeyVPUKVVPIACLWAQ-UHFFFAOYSA-N
XLogP1.29
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(aminomethyl)-3-(4-tert-butylphenyl)propanoate
CID 43148220
methyl 2-(aminomethyl)-3-(4-methylsulfonylphenyl)propanoate
CID 156849990
methyl 2-(aminomethyl)-3-(6-methyl-3-pyridinyl)propanoate
CID 104822729
methyl 2-(aminomethyl)-3-(3-methylphenyl)propanoate;hydrochloride
CID 50988546
methyl 2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)propanoate
CID 62121590
methyl (2R)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 54763157
ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate
CID 143972030
methyl 2-aminooxy-3-(4-methylphenyl)propanoate
CID 163416905
methyl 2-amino-3-[4-(4-methylphenyl)phenyl]propanoate
CID 57296251
methyl 4-(aminomethyl)-5-(4-methylphenyl)pentanoate
CID 163602384
methyl 2-[(4-hydroxyphenyl)methyl]butanoate
CID 22988421
methyl 2-(aminomethyl)-3-(3-methylsulfanylphenyl)propanoate
CID 156849132

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-3-(4-methylphenyl)propanoate?
The IUPAC name of methyl 2-(aminomethyl)-3-(4-methylphenyl)propanoate (CID 43148192) is methyl 2-(aminomethyl)-3-(4-methylphenyl)propanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-3-(4-methylphenyl)propanoate?
The canonical SMILES for methyl 2-(aminomethyl)-3-(4-methylphenyl)propanoate is COC(=O)C(CN)Cc1ccc(C)cc1.
What is the InChIKey of methyl 2-(aminomethyl)-3-(4-methylphenyl)propanoate?
The InChIKey is VPUKVVPIACLWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-9-3-5-10(6-4-9)7-11(8-13)12(14)15-2/h3-6,11H,7-8,13H2,1-2H3.
What are the key properties of methyl 2-(aminomethyl)-3-(4-methylphenyl)propanoate?
methyl 2-(aminomethyl)-3-(4-methylphenyl)propanoate has a molecular weight of 207.27 g/mol, XLogP of 1.29, 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-methylphenyl)propanoate is sourced from PubChem (CID 43148192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).