2-methylpropyl 3-amino-4-[2-(dimethylamino)ethoxy]benzoate

C15H24N2O3 — CID 82057399

IUPAC2-methylpropyl 3-amino-4-[2-(dimethylamino)ethoxy]benzoate
SMILESCC(C)COC(=O)c1ccc(OCCN(C)C)c(N)c1
InChIInChI=1S/C15H24N2O3/c1-11(2)10-20-15(18)12-5-6-14(13(16)9-12)19-8-7-17(3)4/h5-6,9,11H,7-8,10,16H2,1-4H3
InChIKeyAAWCKDBVYTWMSN-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.02
Rot. Bonds7

About 2-methylpropyl 3-amino-4-[2-(dimethylamino)ethoxy]benzoate

2-methylpropyl 3-amino-4-[2-(dimethylamino)ethoxy]benzoate (PubChem CID 82057399) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-methylpropyl 3-amino-4-[2-(dimethylamino)ethoxy]benzoate.

Molecular Properties

Compound Name2-methylpropyl 3-amino-4-[2-(dimethylamino)ethoxy]benzoate
PubChem CID82057399
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name2-methylpropyl 3-amino-4-[2-(dimethylamino)ethoxy]benzoate
SMILESCC(C)COC(=O)c1ccc(OCCN(C)C)c(N)c1
InChIInChI=1S/C15H24N2O3/c1-11(2)10-20-15(18)12-5-6-14(13(16)9-12)19-8-7-17(3)4/h5-6,9,11H,7-8,10,16H2,1-4H3
InChIKeyAAWCKDBVYTWMSN-UHFFFAOYSA-N
XLogP2.02
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-amino-4-[2-(dimethylamino)ethoxy]phenyl]-2-methylpropan-1-one
CID 82064323
2-methylpropyl 3-amino-4-(2-methylprop-2-enoxy)benzoate
CID 82057396
3-amino-4-[2-(dimethylamino)ethoxy]-N-methylbenzamide
CID 79021333
3-(dimethylamino)propyl 3-amino-4-ethoxybenzoate
CID 114526416
2-methylpropyl 3-amino-4-(dimethylamino)benzoate
CID 61310435
2-methylpropyl 3,4-diethoxybenzoate
CID 82186382
2-(dimethylamino)ethyl 3,4-dimethoxybenzoate
CID 936334
3-amino-N-cyclohexyl-4-[2-(dimethylamino)ethoxy]benzamide
CID 82070507
2-ethylbutyl 3-amino-4-ethoxybenzoate
CID 82930597
methyl 3-amino-4-[2-(3-methylbutoxy)ethoxy]benzoate
CID 61484298
2-methylpentyl 3-amino-4-ethoxybenzoate
CID 55055867
1-(3-amino-4-butoxyphenyl)-3-methylbutan-1-one
CID 82152529

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-amino-4-[2-(dimethylamino)ethoxy]benzoate?
The IUPAC name of 2-methylpropyl 3-amino-4-[2-(dimethylamino)ethoxy]benzoate (CID 82057399) is 2-methylpropyl 3-amino-4-[2-(dimethylamino)ethoxy]benzoate.
What is the SMILES notation for 2-methylpropyl 3-amino-4-[2-(dimethylamino)ethoxy]benzoate?
The canonical SMILES for 2-methylpropyl 3-amino-4-[2-(dimethylamino)ethoxy]benzoate is CC(C)COC(=O)c1ccc(OCCN(C)C)c(N)c1.
What is the InChIKey of 2-methylpropyl 3-amino-4-[2-(dimethylamino)ethoxy]benzoate?
The InChIKey is AAWCKDBVYTWMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-11(2)10-20-15(18)12-5-6-14(13(16)9-12)19-8-7-17(3)4/h5-6,9,11H,7-8,10,16H2,1-4H3.
What are the key properties of 2-methylpropyl 3-amino-4-[2-(dimethylamino)ethoxy]benzoate?
2-methylpropyl 3-amino-4-[2-(dimethylamino)ethoxy]benzoate has a molecular weight of 280.37 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-amino-4-[2-(dimethylamino)ethoxy]benzoate is sourced from PubChem (CID 82057399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).