2-(aminomethyl)-3-methoxy-2-(3-methylphenyl)propanoic acid

C12H17NO3 — CID 106490721

IUPAC2-(aminomethyl)-3-methoxy-2-(3-methylphenyl)propanoic acid
SMILESCOCC(CN)(C(=O)O)c1cccc(C)c1
InChIInChI=1S/C12H17NO3/c1-9-4-3-5-10(6-9)12(7-13,8-16-2)11(14)15/h3-6H,7-8,13H2,1-2H3,(H,14,15)
InChIKeyWBVLQUXJXZVICZ-UHFFFAOYSA-N
MW223.27 g/mol
LogP0.92
Rot. Bonds5

About 2-(aminomethyl)-3-methoxy-2-(3-methylphenyl)propanoic acid

2-(aminomethyl)-3-methoxy-2-(3-methylphenyl)propanoic acid (PubChem CID 106490721) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-(aminomethyl)-3-methoxy-2-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-3-methoxy-2-(3-methylphenyl)propanoic acid
PubChem CID106490721
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-(aminomethyl)-3-methoxy-2-(3-methylphenyl)propanoic acid
SMILESCOCC(CN)(C(=O)O)c1cccc(C)c1
InChIInChI=1S/C12H17NO3/c1-9-4-3-5-10(6-9)12(7-13,8-16-2)11(14)15/h3-6H,7-8,13H2,1-2H3,(H,14,15)
InChIKeyWBVLQUXJXZVICZ-UHFFFAOYSA-N
XLogP0.92
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-4-hydroxy-2-(3-methylphenyl)pentanoic acid
CID 106490768
2-(aminomethyl)-6-methyl-2-(3-methylphenyl)heptanoic acid
CID 106490782
methyl 2-(aminomethyl)-5-methoxy-2-(3-methylphenyl)pentanoate
CID 106509400
methyl 2-(aminomethyl)-2-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanoate
CID 106706861
2-(3-bromophenyl)-3-methoxy-2-(methoxymethyl)propanoic acid
CID 167505619
2-(aminomethyl)-2-(3-methylphenyl)-3-(5-methyl-3-pyridinyl)propanoic acid
CID 106490734
2-(aminomethyl)-2-(3-methylphenyl)-3-(1-methyltriazol-4-yl)propanoic acid
CID 107067078
2-(aminomethyl)-3-ethoxy-2-(3-fluorophenyl)propanoic acid
CID 106490477
methyl 2-(aminomethyl)-5-ethoxy-2-(3-methylphenyl)pentanoate
CID 106509370
2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-phenylpropanoic acid
CID 106489364
3-amino-2-cyclopropyl-2-(3-methylphenyl)propanoic acid
CID 106490812
2-amino-2-(3-methylphenyl)butanoic acid
CID 83698226

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-methoxy-2-(3-methylphenyl)propanoic acid?
The IUPAC name of 2-(aminomethyl)-3-methoxy-2-(3-methylphenyl)propanoic acid (CID 106490721) is 2-(aminomethyl)-3-methoxy-2-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 2-(aminomethyl)-3-methoxy-2-(3-methylphenyl)propanoic acid?
The canonical SMILES for 2-(aminomethyl)-3-methoxy-2-(3-methylphenyl)propanoic acid is COCC(CN)(C(=O)O)c1cccc(C)c1.
What is the InChIKey of 2-(aminomethyl)-3-methoxy-2-(3-methylphenyl)propanoic acid?
The InChIKey is WBVLQUXJXZVICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-9-4-3-5-10(6-9)12(7-13,8-16-2)11(14)15/h3-6H,7-8,13H2,1-2H3,(H,14,15).
What are the key properties of 2-(aminomethyl)-3-methoxy-2-(3-methylphenyl)propanoic acid?
2-(aminomethyl)-3-methoxy-2-(3-methylphenyl)propanoic acid has a molecular weight of 223.27 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-methoxy-2-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 106490721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).