methyl 2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-methylpropanoate

C14H21NO2 — CID 106487899

IUPACmethyl 2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-methylpropanoate
SMILESCOC(=O)C(C)(CN)Cc1cc(C)cc(C)c1
InChIInChI=1S/C14H21NO2/c1-10-5-11(2)7-12(6-10)8-14(3,9-15)13(16)17-4/h5-7H,8-9,15H2,1-4H3
InChIKeyKJFZLZNSXYUTGI-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.98
Rot. Bonds4

About methyl 2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-methylpropanoate

methyl 2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-methylpropanoate (PubChem CID 106487899) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-methylpropanoate
PubChem CID106487899
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namemethyl 2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-methylpropanoate
SMILESCOC(=O)C(C)(CN)Cc1cc(C)cc(C)c1
InChIInChI=1S/C14H21NO2/c1-10-5-11(2)7-12(6-10)8-14(3,9-15)13(16)17-4/h5-7H,8-9,15H2,1-4H3
InChIKeyKJFZLZNSXYUTGI-UHFFFAOYSA-N
XLogP1.98
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 3-amino-3-phenylpropionate
CID 2755328
Ethyl 4-amino-3-phenylbutanoate
CID 54347
Methyl 4-amino-3-phenylbutanoate
CID 55296
Methyl (S)-3-amino-3-phenylpropanoate
CID 788099
Methyl 3-phenyl-3-amino-propionate hydrochloride
CID 2834577
Ethyl 3-amino-2-benzylpropanoate
CID 19611763
Methyl 3-amino-2-phenylpropanoate hydrochloride
CID 42614489
(S)-2-Amino-3-(3-(tert-butyl)phenyl)propanoic acid
CID 20706031
3-Amino-2-benzylpropanoic acid
CID 277939
Bisnortilidin
CID 521475
3,3-Dimethylbutyl 3-amino-3-phenylpropanoate--hydrogen chloride (1/1)
CID 3071065
beta-Alanine, 3-phenyl-, 4,4-dimethylpentyl ester, hydrochloride, DL-
CID 3071067

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-methylpropanoate?
The IUPAC name of methyl 2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-methylpropanoate (CID 106487899) is methyl 2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-methylpropanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-methylpropanoate?
The canonical SMILES for methyl 2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-methylpropanoate is COC(=O)C(C)(CN)Cc1cc(C)cc(C)c1.
What is the InChIKey of methyl 2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-methylpropanoate?
The InChIKey is KJFZLZNSXYUTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10-5-11(2)7-12(6-10)8-14(3,9-15)13(16)17-4/h5-7H,8-9,15H2,1-4H3.
What are the key properties of methyl 2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-methylpropanoate?
methyl 2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-methylpropanoate has a molecular weight of 235.33 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-methylpropanoate is sourced from PubChem (CID 106487899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).