methyl 3-(5-amino-2-methylphenyl)-2-methylpropanoate

C12H17NO2 — CID 84675387

IUPACmethyl 3-(5-amino-2-methylphenyl)-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1cc(N)ccc1C
InChIInChI=1S/C12H17NO2/c1-8-4-5-11(13)7-10(8)6-9(2)12(14)15-3/h4-5,7,9H,6,13H2,1-3H3
InChIKeyOLMUXLZSUXMOBC-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.93
Rot. Bonds3

About methyl 3-(5-amino-2-methylphenyl)-2-methylpropanoate

methyl 3-(5-amino-2-methylphenyl)-2-methylpropanoate (PubChem CID 84675387) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is methyl 3-(5-amino-2-methylphenyl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(5-amino-2-methylphenyl)-2-methylpropanoate
PubChem CID84675387
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namemethyl 3-(5-amino-2-methylphenyl)-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1cc(N)ccc1C
InChIInChI=1S/C12H17NO2/c1-8-4-5-11(13)7-10(8)6-9(2)12(14)15-3/h4-5,7,9H,6,13H2,1-3H3
InChIKeyOLMUXLZSUXMOBC-UHFFFAOYSA-N
XLogP1.93
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate
CID 97184757
dimethyl 2-[(2,5-dimethylphenyl)methyl]propanedioate
CID 94268846
methyl 2-(5-amino-2-methylanilino)propanoate
CID 62590331
methyl (3S)-4-(5-amino-2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 118276553
methyl (2S)-3-(2-ethyl-4-hydroxyphenyl)-2-methylpropanoate
CID 134580652
3-ethyl-4-methylaniline;hydrochloride
CID 23499109
3-(2-aminoethyl)-4-methylaniline
CID 83384141
methyl 3-(5-amino-2-methylphenyl)butanoate
CID 84675386
methyl 3-(3-amino-4-hydroxy-5-methylphenyl)-2-methylpropanoate
CID 175544277
ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate
CID 143972030
(5-amino-2-methylphenyl)methyl-carboxycarbamic acid
CID 18622164
methyl 3-(5-amino-2-methylphenyl)-2,3-dihydroxypropanoate
CID 171863792

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-amino-2-methylphenyl)-2-methylpropanoate?
The IUPAC name of methyl 3-(5-amino-2-methylphenyl)-2-methylpropanoate (CID 84675387) is methyl 3-(5-amino-2-methylphenyl)-2-methylpropanoate.
What is the SMILES notation for methyl 3-(5-amino-2-methylphenyl)-2-methylpropanoate?
The canonical SMILES for methyl 3-(5-amino-2-methylphenyl)-2-methylpropanoate is COC(=O)C(C)Cc1cc(N)ccc1C.
What is the InChIKey of methyl 3-(5-amino-2-methylphenyl)-2-methylpropanoate?
The InChIKey is OLMUXLZSUXMOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-8-4-5-11(13)7-10(8)6-9(2)12(14)15-3/h4-5,7,9H,6,13H2,1-3H3.
What are the key properties of methyl 3-(5-amino-2-methylphenyl)-2-methylpropanoate?
methyl 3-(5-amino-2-methylphenyl)-2-methylpropanoate has a molecular weight of 207.27 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-amino-2-methylphenyl)-2-methylpropanoate is sourced from PubChem (CID 84675387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).