methyl 2-(aminomethyl)-2-(2-methylphenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanoate

C16H20N2O2S — CID 106509013

IUPACmethyl 2-(aminomethyl)-2-(2-methylphenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanoate
SMILESCOC(=O)C(CN)(Cc1csc(C)n1)c1ccccc1C
InChIInChI=1S/C16H20N2O2S/c1-11-6-4-5-7-14(11)16(10-17,15(19)20-3)8-13-9-21-12(2)18-13/h4-7,9H,8,10,17H2,1-3H3
InChIKeyVLRMAYWULUMRTI-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.37
Rot. Bonds5

About methyl 2-(aminomethyl)-2-(2-methylphenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanoate

methyl 2-(aminomethyl)-2-(2-methylphenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanoate (PubChem CID 106509013) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-2-(2-methylphenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-2-(2-methylphenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanoate
PubChem CID106509013
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Namemethyl 2-(aminomethyl)-2-(2-methylphenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanoate
SMILESCOC(=O)C(CN)(Cc1csc(C)n1)c1ccccc1C
InChIInChI=1S/C16H20N2O2S/c1-11-6-4-5-7-14(11)16(10-17,15(19)20-3)8-13-9-21-12(2)18-13/h4-7,9H,8,10,17H2,1-3H3
InChIKeyVLRMAYWULUMRTI-UHFFFAOYSA-N
XLogP2.37
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(aminomethyl)-4,4-difluoro-2-(2-methylphenyl)butanoate
CID 106509032
ethyl 2-(aminomethyl)-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)propanoate
CID 106487078
methyl 2-(aminomethyl)-4-butoxy-2-(2-methylphenyl)butanoate
CID 106509042
N-(2-methoxyphenyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 29453114
N-methoxy-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 60716850
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(trifluoromethyl)benzamide
CID 108760187
1-(2-amino-3-methoxyphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 107469186
N-[(2-methylphenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 31251684
N-[(2-methoxyphenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 29454557
2-methoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 28780822
4-amino-1-(2-methyl-1,3-thiazol-4-yl)butan-2-one
CID 116550795
3-methoxy-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxopropanoic acid
CID 103973317

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-2-(2-methylphenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanoate?
The IUPAC name of methyl 2-(aminomethyl)-2-(2-methylphenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanoate (CID 106509013) is methyl 2-(aminomethyl)-2-(2-methylphenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-2-(2-methylphenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanoate?
The canonical SMILES for methyl 2-(aminomethyl)-2-(2-methylphenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanoate is COC(=O)C(CN)(Cc1csc(C)n1)c1ccccc1C.
What is the InChIKey of methyl 2-(aminomethyl)-2-(2-methylphenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanoate?
The InChIKey is VLRMAYWULUMRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-11-6-4-5-7-14(11)16(10-17,15(19)20-3)8-13-9-21-12(2)18-13/h4-7,9H,8,10,17H2,1-3H3.
What are the key properties of methyl 2-(aminomethyl)-2-(2-methylphenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanoate?
methyl 2-(aminomethyl)-2-(2-methylphenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanoate has a molecular weight of 304.42 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-2-(2-methylphenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanoate is sourced from PubChem (CID 106509013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).