methyl 2-(3-amino-4-methylphenyl)-2-methylpropanoate

C12H17NO2 — CID 23125474

IUPACmethyl 2-(3-amino-4-methylphenyl)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccc(C)c(N)c1
InChIInChI=1S/C12H17NO2/c1-8-5-6-9(7-10(8)13)12(2,3)11(14)15-4/h5-7H,13H2,1-4H3
InChIKeyXNEPWQJDQHFVLI-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.03
Rot. Bonds2

About methyl 2-(3-amino-4-methylphenyl)-2-methylpropanoate

methyl 2-(3-amino-4-methylphenyl)-2-methylpropanoate (PubChem CID 23125474) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is methyl 2-(3-amino-4-methylphenyl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-(3-amino-4-methylphenyl)-2-methylpropanoate
PubChem CID23125474
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namemethyl 2-(3-amino-4-methylphenyl)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccc(C)c(N)c1
InChIInChI=1S/C12H17NO2/c1-8-5-6-9(7-10(8)13)12(2,3)11(14)15-4/h5-7H,13H2,1-4H3
InChIKeyXNEPWQJDQHFVLI-UHFFFAOYSA-N
XLogP2.03
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.03
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 2-(3-amino-4-hydroxy-5-methylphenyl)-2-methylpropanoate
CID 166557941
methyl 2-(4-methoxy-3-methylphenyl)-2-methylpropanoate
CID 116963053
methyl 2-(4-amino-3-cyanophenyl)-2-methylpropanoate
CID 82014655
5-tert-butyl-2-methylaniline
CID 13089979
methyl 2-methyl-2-(4-methylphenyl)propanoate;2-methyl-2-(4-methylphenyl)propanoic acid
CID 160807405
5-(2-aminopropan-2-yl)-2-methylaniline
CID 84651979
methyl 2-methyl-2-(4-sulfanylphenyl)propanoate
CID 69138846
methyl 2-(2-amino-1,3-benzoxazol-6-yl)-2-methylpropanoate
CID 156541091
methyl 2-(3-bromo-4-fluorophenyl)-2-methylpropanoate
CID 105426665
methyl 2-(4-iodo-3-methoxyphenyl)-2-methylpropanoate
CID 162427239
methyl 2-(3-fluoro-4-iodophenyl)-2-methylpropanoate
CID 162427253
3-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoic acid
CID 116989106

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-amino-4-methylphenyl)-2-methylpropanoate?
The IUPAC name of methyl 2-(3-amino-4-methylphenyl)-2-methylpropanoate (CID 23125474) is methyl 2-(3-amino-4-methylphenyl)-2-methylpropanoate.
What is the SMILES notation for methyl 2-(3-amino-4-methylphenyl)-2-methylpropanoate?
The canonical SMILES for methyl 2-(3-amino-4-methylphenyl)-2-methylpropanoate is COC(=O)C(C)(C)c1ccc(C)c(N)c1.
What is the InChIKey of methyl 2-(3-amino-4-methylphenyl)-2-methylpropanoate?
The InChIKey is XNEPWQJDQHFVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-8-5-6-9(7-10(8)13)12(2,3)11(14)15-4/h5-7H,13H2,1-4H3.
What are the key properties of methyl 2-(3-amino-4-methylphenyl)-2-methylpropanoate?
methyl 2-(3-amino-4-methylphenyl)-2-methylpropanoate has a molecular weight of 207.27 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-amino-4-methylphenyl)-2-methylpropanoate is sourced from PubChem (CID 23125474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).