ethyl 3-[benzyl(methyl)amino]-2-methylbutanoate

C15H23NO2 — CID 162687102

IUPACethyl 3-[benzyl(methyl)amino]-2-methylbutanoate
SMILESCCOC(=O)C(C)C(C)N(C)Cc1ccccc1
InChIInChI=1S/C15H23NO2/c1-5-18-15(17)12(2)13(3)16(4)11-14-9-7-6-8-10-14/h6-10,12-13H,5,11H2,1-4H3
InChIKeyIRJZDDJIBQRNNW-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.71
Rot. Bonds6

About ethyl 3-[benzyl(methyl)amino]-2-methylbutanoate

ethyl 3-[benzyl(methyl)amino]-2-methylbutanoate (PubChem CID 162687102) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is ethyl 3-[benzyl(methyl)amino]-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 3-[benzyl(methyl)amino]-2-methylbutanoate
PubChem CID162687102
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Nameethyl 3-[benzyl(methyl)amino]-2-methylbutanoate
SMILESCCOC(=O)C(C)C(C)N(C)Cc1ccccc1
InChIInChI=1S/C15H23NO2/c1-5-18-15(17)12(2)13(3)16(4)11-14-9-7-6-8-10-14/h6-10,12-13H,5,11H2,1-4H3
InChIKeyIRJZDDJIBQRNNW-UHFFFAOYSA-N
XLogP2.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-methyl-3-[methyl(2-phenylethyl)amino]butanoate
CID 79414965
2-[benzyl(methyl)amino]propyl carbonochloridate
CID 22165929
methyl 3-[(4-fluorophenyl)methyl-methylamino]-2-methylbutanoate
CID 79406233
methyl 2-methyl-3-[methyl(pyridin-4-ylmethyl)amino]butanoate
CID 79406364
ethyl 3-(N-ethoxycarbonylanilino)-2-methylbutanoate
CID 134521705
methyl 2-[benzyl(methyl)amino]-3-methylpentanoate
CID 146455513
methyl (3R)-3-[benzyl(methyl)amino]butanoate
CID 11680162
ethyl 2-[benzyl(2-hydroxyethyl)amino]propanoate
CID 62116345
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
ethyl (2R,3R)-2-benzyl-3,4-dimethylpentanoate
CID 11459321
ethyl 3-methyl-2-oxo-4-phenylbutanoate
CID 18370268
3-[benzyl(methyl)amino]butanehydrazide
CID 63568867

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzyl(methyl)amino]-2-methylbutanoate?
The IUPAC name of ethyl 3-[benzyl(methyl)amino]-2-methylbutanoate (CID 162687102) is ethyl 3-[benzyl(methyl)amino]-2-methylbutanoate.
What is the SMILES notation for ethyl 3-[benzyl(methyl)amino]-2-methylbutanoate?
The canonical SMILES for ethyl 3-[benzyl(methyl)amino]-2-methylbutanoate is CCOC(=O)C(C)C(C)N(C)Cc1ccccc1.
What is the InChIKey of ethyl 3-[benzyl(methyl)amino]-2-methylbutanoate?
The InChIKey is IRJZDDJIBQRNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-5-18-15(17)12(2)13(3)16(4)11-14-9-7-6-8-10-14/h6-10,12-13H,5,11H2,1-4H3.
What are the key properties of ethyl 3-[benzyl(methyl)amino]-2-methylbutanoate?
ethyl 3-[benzyl(methyl)amino]-2-methylbutanoate has a molecular weight of 249.35 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzyl(methyl)amino]-2-methylbutanoate is sourced from PubChem (CID 162687102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).