2-(aminomethyl)-2-(3-methylphenyl)-3-(1-methyltriazol-4-yl)propanoic acid

C14H18N4O2 — CID 107067078

IUPAC2-(aminomethyl)-2-(3-methylphenyl)-3-(1-methyltriazol-4-yl)propanoic acid
SMILESCc1cccc(C(CN)(Cc2cn(C)nn2)C(=O)O)c1
InChIInChI=1S/C14H18N4O2/c1-10-4-3-5-11(6-10)14(9-15,13(19)20)7-12-8-18(2)17-16-12/h3-6,8H,7,9,15H2,1-2H3,(H,19,20)
InChIKeyJXAAPHUXFLSUSE-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.65
Rot. Bonds5

About 2-(aminomethyl)-2-(3-methylphenyl)-3-(1-methyltriazol-4-yl)propanoic acid

2-(aminomethyl)-2-(3-methylphenyl)-3-(1-methyltriazol-4-yl)propanoic acid (PubChem CID 107067078) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-(aminomethyl)-2-(3-methylphenyl)-3-(1-methyltriazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-2-(3-methylphenyl)-3-(1-methyltriazol-4-yl)propanoic acid
PubChem CID107067078
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name2-(aminomethyl)-2-(3-methylphenyl)-3-(1-methyltriazol-4-yl)propanoic acid
SMILESCc1cccc(C(CN)(Cc2cn(C)nn2)C(=O)O)c1
InChIInChI=1S/C14H18N4O2/c1-10-4-3-5-11(6-10)14(9-15,13(19)20)7-12-8-18(2)17-16-12/h3-6,8H,7,9,15H2,1-2H3,(H,19,20)
InChIKeyJXAAPHUXFLSUSE-UHFFFAOYSA-N
XLogP0.65
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(aminomethyl)-2-(3,5-difluorophenyl)-3-(1-methyltriazol-4-yl)propanoic acid
CID 107067072
methyl 2-(aminomethyl)-3-(1-methyltriazol-4-yl)-2-phenylpropanoate
CID 107067060
2-(aminomethyl)-2-(3-methylphenyl)-3-(5-methyl-3-pyridinyl)propanoic acid
CID 106490734
2-(aminomethyl)-3-methoxy-2-(3-methylphenyl)propanoic acid
CID 106490721
2-(aminomethyl)-4-hydroxy-2-(3-methylphenyl)pentanoic acid
CID 106490768
2-(aminomethyl)-6-methyl-2-(3-methylphenyl)heptanoic acid
CID 106490782
2-(aminomethyl)-3-(6-methyl-2-pyridinyl)-2-phenylpropanoic acid
CID 106489334
2-(aminomethyl)-2-(cyclopropylmethyl)-3-(1-methyltriazol-4-yl)propanoic acid
CID 107067070
2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-phenylpropanoic acid
CID 106489364
2,2-difluoro-3-(1-methyltriazol-4-yl)propanoic acid
CID 165462011
1-methyl-4-[(3-methylphenoxy)methyl]triazole
CID 103866173
1-(1-methyltriazol-4-yl)-2-phenylbutan-2-ol
CID 107045726

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-(3-methylphenyl)-3-(1-methyltriazol-4-yl)propanoic acid?
The IUPAC name of 2-(aminomethyl)-2-(3-methylphenyl)-3-(1-methyltriazol-4-yl)propanoic acid (CID 107067078) is 2-(aminomethyl)-2-(3-methylphenyl)-3-(1-methyltriazol-4-yl)propanoic acid.
What is the SMILES notation for 2-(aminomethyl)-2-(3-methylphenyl)-3-(1-methyltriazol-4-yl)propanoic acid?
The canonical SMILES for 2-(aminomethyl)-2-(3-methylphenyl)-3-(1-methyltriazol-4-yl)propanoic acid is Cc1cccc(C(CN)(Cc2cn(C)nn2)C(=O)O)c1.
What is the InChIKey of 2-(aminomethyl)-2-(3-methylphenyl)-3-(1-methyltriazol-4-yl)propanoic acid?
The InChIKey is JXAAPHUXFLSUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-10-4-3-5-11(6-10)14(9-15,13(19)20)7-12-8-18(2)17-16-12/h3-6,8H,7,9,15H2,1-2H3,(H,19,20).
What are the key properties of 2-(aminomethyl)-2-(3-methylphenyl)-3-(1-methyltriazol-4-yl)propanoic acid?
2-(aminomethyl)-2-(3-methylphenyl)-3-(1-methyltriazol-4-yl)propanoic acid has a molecular weight of 274.32 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-(3-methylphenyl)-3-(1-methyltriazol-4-yl)propanoic acid is sourced from PubChem (CID 107067078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).