2-(aminomethyl)-3-(4-methoxy-3-methylphenyl)propanoic acid

C12H17NO3 — CID 62133714

IUPAC2-(aminomethyl)-3-(4-methoxy-3-methylphenyl)propanoic acid
SMILESCOc1ccc(CC(CN)C(=O)O)cc1C
InChIInChI=1S/C12H17NO3/c1-8-5-9(3-4-11(8)16-2)6-10(7-13)12(14)15/h3-5,10H,6-7,13H2,1-2H3,(H,14,15)
InChIKeyTZIRNUSXXUHABX-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.21
Rot. Bonds5

About 2-(aminomethyl)-3-(4-methoxy-3-methylphenyl)propanoic acid

2-(aminomethyl)-3-(4-methoxy-3-methylphenyl)propanoic acid (PubChem CID 62133714) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-(aminomethyl)-3-(4-methoxy-3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-3-(4-methoxy-3-methylphenyl)propanoic acid
PubChem CID62133714
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-(aminomethyl)-3-(4-methoxy-3-methylphenyl)propanoic acid
SMILESCOc1ccc(CC(CN)C(=O)O)cc1C
InChIInChI=1S/C12H17NO3/c1-8-5-9(3-4-11(8)16-2)6-10(7-13)12(14)15/h3-5,10H,6-7,13H2,1-2H3,(H,14,15)
InChIKeyTZIRNUSXXUHABX-UHFFFAOYSA-N
XLogP1.21
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 ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-N-tert-butyl-3-(4-methoxy-3-methylphenyl)propanamide
CID 62131885
2-(aminomethyl)-N-cyclopropyl-3-(4-methoxy-3-methylphenyl)propanamide
CID 55039758
methyl 2-[(4-methoxy-3-methylphenyl)methyl]butanoate
CID 116931262
3-(4-methoxy-3-methylphenyl)-2-methylpropan-1-amine
CID 83818376
4-amino-5-(4-methoxy-3-methylphenyl)pentanoic acid
CID 62961520
2-amino-5-(4-methoxy-3-methylphenyl)pentanoic acid
CID 112518246
3-amino-2-(4-methoxy-3-methylphenyl)propanoic acid
CID 22339839
2-(aminomethyl)-3-(3-hydroxy-4-methoxyphenyl)-N-methylpropanamide
CID 62097179
2-bromo-1-cyclopropyl-3-(4-methoxy-3-methylphenyl)propan-1-one
CID 62394840
2-[(3-amino-4-methoxyphenyl)methyl]pentanoic acid
CID 142143859
(2R)-2-[(3,4-dimethylphenyl)methyl]butanoic acid
CID 94240674
6-amino-2-[(3,4-dimethylphenyl)methyl]hexanoic acid
CID 104681350

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-(4-methoxy-3-methylphenyl)propanoic acid?
The IUPAC name of 2-(aminomethyl)-3-(4-methoxy-3-methylphenyl)propanoic acid (CID 62133714) is 2-(aminomethyl)-3-(4-methoxy-3-methylphenyl)propanoic acid.
What is the SMILES notation for 2-(aminomethyl)-3-(4-methoxy-3-methylphenyl)propanoic acid?
The canonical SMILES for 2-(aminomethyl)-3-(4-methoxy-3-methylphenyl)propanoic acid is COc1ccc(CC(CN)C(=O)O)cc1C.
What is the InChIKey of 2-(aminomethyl)-3-(4-methoxy-3-methylphenyl)propanoic acid?
The InChIKey is TZIRNUSXXUHABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-8-5-9(3-4-11(8)16-2)6-10(7-13)12(14)15/h3-5,10H,6-7,13H2,1-2H3,(H,14,15).
What are the key properties of 2-(aminomethyl)-3-(4-methoxy-3-methylphenyl)propanoic acid?
2-(aminomethyl)-3-(4-methoxy-3-methylphenyl)propanoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-(4-methoxy-3-methylphenyl)propanoic acid is sourced from PubChem (CID 62133714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).