2-methylpropyl 3-amino-4-(2-methylprop-2-enoxy)benzoate

C15H21NO3 — CID 82057396

IUPAC2-methylpropyl 3-amino-4-(2-methylprop-2-enoxy)benzoate
SMILESC=C(C)COc1ccc(C(=O)OCC(C)C)cc1N
InChIInChI=1S/C15H21NO3/c1-10(2)8-18-14-6-5-12(7-13(14)16)15(17)19-9-11(3)4/h5-7,11H,1,8-9,16H2,2-4H3
InChIKeyYDYCCZJQYXOMOX-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.04
Rot. Bonds6

About 2-methylpropyl 3-amino-4-(2-methylprop-2-enoxy)benzoate

2-methylpropyl 3-amino-4-(2-methylprop-2-enoxy)benzoate (PubChem CID 82057396) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-methylpropyl 3-amino-4-(2-methylprop-2-enoxy)benzoate.

Molecular Properties

Compound Name2-methylpropyl 3-amino-4-(2-methylprop-2-enoxy)benzoate
PubChem CID82057396
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-methylpropyl 3-amino-4-(2-methylprop-2-enoxy)benzoate
SMILESC=C(C)COc1ccc(C(=O)OCC(C)C)cc1N
InChIInChI=1S/C15H21NO3/c1-10(2)8-18-14-6-5-12(7-13(14)16)15(17)19-9-11(3)4/h5-7,11H,1,8-9,16H2,2-4H3
InChIKeyYDYCCZJQYXOMOX-UHFFFAOYSA-N
XLogP3.04
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(2-methylprop-2-enoxy)benzoic acid
CID 82057319
2-methylpropyl 3-amino-4-[2-(dimethylamino)ethoxy]benzoate
CID 82057399
2-methylpropyl 3,4-diethoxybenzoate
CID 82186382
3-amino-4-(2-methylprop-2-enoxy)-N-propylbenzamide
CID 82070436
2-ethylbutyl 3-amino-4-ethoxybenzoate
CID 82930597
2-methylpentyl 3-amino-4-ethoxybenzoate
CID 55055867
2-methylpropyl 3-amino-4-(dimethylamino)benzoate
CID 61310435
3-amino-4-(2-methylpropoxy)-N-propan-2-ylbenzamide
CID 82070404
5-butan-2-yl-2-(2-methylprop-2-enoxy)aniline
CID 54853119
ethyl 3-amino-4-(2,2-difluoroethoxy)benzoate
CID 82006549
3-amino-N-[4-(dimethylamino)butyl]-4-(2-methylprop-2-enoxy)benzamide
CID 82070460
2-methylpropyl 4-aminobenzoate
CID 23616374

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-amino-4-(2-methylprop-2-enoxy)benzoate?
The IUPAC name of 2-methylpropyl 3-amino-4-(2-methylprop-2-enoxy)benzoate (CID 82057396) is 2-methylpropyl 3-amino-4-(2-methylprop-2-enoxy)benzoate.
What is the SMILES notation for 2-methylpropyl 3-amino-4-(2-methylprop-2-enoxy)benzoate?
The canonical SMILES for 2-methylpropyl 3-amino-4-(2-methylprop-2-enoxy)benzoate is C=C(C)COc1ccc(C(=O)OCC(C)C)cc1N.
What is the InChIKey of 2-methylpropyl 3-amino-4-(2-methylprop-2-enoxy)benzoate?
The InChIKey is YDYCCZJQYXOMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-10(2)8-18-14-6-5-12(7-13(14)16)15(17)19-9-11(3)4/h5-7,11H,1,8-9,16H2,2-4H3.
What are the key properties of 2-methylpropyl 3-amino-4-(2-methylprop-2-enoxy)benzoate?
2-methylpropyl 3-amino-4-(2-methylprop-2-enoxy)benzoate has a molecular weight of 263.34 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-amino-4-(2-methylprop-2-enoxy)benzoate is sourced from PubChem (CID 82057396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).