methyl 2-(aminomethyl)-3-(1-methyltriazol-4-yl)-2-phenylpropanoate

C14H18N4O2 — CID 107067060

IUPACmethyl 2-(aminomethyl)-3-(1-methyltriazol-4-yl)-2-phenylpropanoate
SMILESCOC(=O)C(CN)(Cc1cn(C)nn1)c1ccccc1
InChIInChI=1S/C14H18N4O2/c1-18-9-12(16-17-18)8-14(10-15,13(19)20-2)11-6-4-3-5-7-11/h3-7,9H,8,10,15H2,1-2H3
InChIKeyFTOKQYQIHMQSEF-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.43
Rot. Bonds5

About methyl 2-(aminomethyl)-3-(1-methyltriazol-4-yl)-2-phenylpropanoate

methyl 2-(aminomethyl)-3-(1-methyltriazol-4-yl)-2-phenylpropanoate (PubChem CID 107067060) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-3-(1-methyltriazol-4-yl)-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-3-(1-methyltriazol-4-yl)-2-phenylpropanoate
PubChem CID107067060
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Namemethyl 2-(aminomethyl)-3-(1-methyltriazol-4-yl)-2-phenylpropanoate
SMILESCOC(=O)C(CN)(Cc1cn(C)nn1)c1ccccc1
InChIInChI=1S/C14H18N4O2/c1-18-9-12(16-17-18)8-14(10-15,13(19)20-2)11-6-4-3-5-7-11/h3-7,9H,8,10,15H2,1-2H3
InChIKeyFTOKQYQIHMQSEF-UHFFFAOYSA-N
XLogP0.43
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(aminomethyl)-2-(3-methylphenyl)-3-(1-methyltriazol-4-yl)propanoic acid
CID 107067078
methyl 2-(aminomethyl)-3-(4-aminophenyl)-2-phenylpropanoate
CID 106489201
2-(aminomethyl)-2-(3,5-difluorophenyl)-3-(1-methyltriazol-4-yl)propanoic acid
CID 107067072
methyl 2-(aminomethyl)-2-phenylhexanoate
CID 106489213
methyl 2-(aminomethyl)-5-fluoro-2-phenylpentanoate
CID 106489227
methyl 2-(aminomethyl)-3-ethoxy-2-phenylpropanoate
CID 106489257
1-(1-methyltriazol-4-yl)-2-phenylbutan-2-ol
CID 107045726
4-chloro-1-(1-methyltriazol-4-yl)-2-phenylbutan-2-ol
CID 107046462
2,2-difluoro-3-(1-methyltriazol-4-yl)propanoic acid
CID 165462011
2-(aminomethyl)-4-(1-methylpyrazol-4-yl)-2-phenylbutanoic acid
CID 106489399
2-(1-methyltriazol-4-yl)-1-phenylethanone
CID 107046867
2-(aminomethyl)-2-(cyclopropylmethyl)-3-(1-methyltriazol-4-yl)propanoic acid
CID 107067070

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-3-(1-methyltriazol-4-yl)-2-phenylpropanoate?
The IUPAC name of methyl 2-(aminomethyl)-3-(1-methyltriazol-4-yl)-2-phenylpropanoate (CID 107067060) is methyl 2-(aminomethyl)-3-(1-methyltriazol-4-yl)-2-phenylpropanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-3-(1-methyltriazol-4-yl)-2-phenylpropanoate?
The canonical SMILES for methyl 2-(aminomethyl)-3-(1-methyltriazol-4-yl)-2-phenylpropanoate is COC(=O)C(CN)(Cc1cn(C)nn1)c1ccccc1.
What is the InChIKey of methyl 2-(aminomethyl)-3-(1-methyltriazol-4-yl)-2-phenylpropanoate?
The InChIKey is FTOKQYQIHMQSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-18-9-12(16-17-18)8-14(10-15,13(19)20-2)11-6-4-3-5-7-11/h3-7,9H,8,10,15H2,1-2H3.
What are the key properties of methyl 2-(aminomethyl)-3-(1-methyltriazol-4-yl)-2-phenylpropanoate?
methyl 2-(aminomethyl)-3-(1-methyltriazol-4-yl)-2-phenylpropanoate has a molecular weight of 274.32 g/mol, XLogP of 0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-3-(1-methyltriazol-4-yl)-2-phenylpropanoate is sourced from PubChem (CID 107067060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).