(4-amino-3-methylphenyl) 2,2-dimethylpropanoate

C12H17NO2 — CID 19810868

IUPAC(4-amino-3-methylphenyl) 2,2-dimethylpropanoate
SMILESCc1cc(OC(=O)C(C)(C)C)ccc1N
InChIInChI=1S/C12H17NO2/c1-8-7-9(5-6-10(8)13)15-11(14)12(2,3)4/h5-7H,13H2,1-4H3
InChIKeyJSAUGCLGDHUFBI-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.53
Rot. Bonds1

About (4-amino-3-methylphenyl) 2,2-dimethylpropanoate

(4-amino-3-methylphenyl) 2,2-dimethylpropanoate (PubChem CID 19810868) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (4-amino-3-methylphenyl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(4-amino-3-methylphenyl) 2,2-dimethylpropanoate
PubChem CID19810868
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(4-amino-3-methylphenyl) 2,2-dimethylpropanoate
SMILESCc1cc(OC(=O)C(C)(C)C)ccc1N
InChIInChI=1S/C12H17NO2/c1-8-7-9(5-6-10(8)13)15-11(14)12(2,3)4/h5-7H,13H2,1-4H3
InChIKeyJSAUGCLGDHUFBI-UHFFFAOYSA-N
XLogP2.53
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-amino-3-methylphenyl) butanoate
CID 70345434
3-(4-amino-3-methylphenoxy)-2,2-dimethylpropanoic acid
CID 79622341
[4-(4-methylphenyl)phenyl] 2,2-dimethylpropanoate
CID 19166233
4-(4-amino-3-methylphenoxy)phenol
CID 150102226
(3-amino-4-methylphenyl) acetate
CID 66838768
(4-bromo-3-methylphenyl) 2,2,2-trifluoroacetate
CID 118797027
(3-amino-4-methylphenyl) N-tert-butylcarbamate
CID 68878688
Propanoic acid, 2,2-dimethyl-, 4-sulfophenyl ester, sodium salt (1:1)
CID 57369946
[4-(4-bromophenyl)phenyl] 2,2-dimethylpropanoate
CID 22447512
4-(4-amino-3-methylphenoxy)benzamide
CID 43381706
(3-methyl-2H-indazol-6-yl) 2,2-dimethylpropanoate
CID 174621707
1-(4-amino-3-methylphenoxy)ethanesulfonic acid
CID 174979279

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-methylphenyl) 2,2-dimethylpropanoate?
The IUPAC name of (4-amino-3-methylphenyl) 2,2-dimethylpropanoate (CID 19810868) is (4-amino-3-methylphenyl) 2,2-dimethylpropanoate.
What is the SMILES notation for (4-amino-3-methylphenyl) 2,2-dimethylpropanoate?
The canonical SMILES for (4-amino-3-methylphenyl) 2,2-dimethylpropanoate is Cc1cc(OC(=O)C(C)(C)C)ccc1N.
What is the InChIKey of (4-amino-3-methylphenyl) 2,2-dimethylpropanoate?
The InChIKey is JSAUGCLGDHUFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-8-7-9(5-6-10(8)13)15-11(14)12(2,3)4/h5-7H,13H2,1-4H3.
What are the key properties of (4-amino-3-methylphenyl) 2,2-dimethylpropanoate?
(4-amino-3-methylphenyl) 2,2-dimethylpropanoate has a molecular weight of 207.27 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-methylphenyl) 2,2-dimethylpropanoate is sourced from PubChem (CID 19810868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).