benzyl 2-methyl-3-(N-methylanilino)propanoate

C18H21NO2 — CID 106484216

IUPACbenzyl 2-methyl-3-(N-methylanilino)propanoate
SMILESCC(CN(C)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H21NO2/c1-15(13-19(2)17-11-7-4-8-12-17)18(20)21-14-16-9-5-3-6-10-16/h3-12,15H,13-14H2,1-2H3
InChIKeyXUMJAELGVCRDDC-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.50
Rot. Bonds6

About benzyl 2-methyl-3-(N-methylanilino)propanoate

benzyl 2-methyl-3-(N-methylanilino)propanoate (PubChem CID 106484216) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is benzyl 2-methyl-3-(N-methylanilino)propanoate.

Molecular Properties

Compound Namebenzyl 2-methyl-3-(N-methylanilino)propanoate
PubChem CID106484216
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Namebenzyl 2-methyl-3-(N-methylanilino)propanoate
SMILESCC(CN(C)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H21NO2/c1-15(13-19(2)17-11-7-4-8-12-17)18(20)21-14-16-9-5-3-6-10-16/h3-12,15H,13-14H2,1-2H3
InChIKeyXUMJAELGVCRDDC-UHFFFAOYSA-N
XLogP3.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-[cyclopropyl(methyl)amino]-2-methylpropanoate
CID 106484239
(2R)-2-methyl-3-(N-methylanilino)propanoic acid
CID 94253746
(2S)-2-methyl-3-(N-methylanilino)propanoic acid
CID 94253745
3-methyl-4-(N-methylanilino)butan-2-one
CID 174632669
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl 3-[ethyl(2-methylpropyl)amino]-2-methylpropanoate
CID 106484249
benzyl 2-methyl-3-[methyl(2-methylsulfanylethyl)amino]propanoate
CID 106484387
benzyl 3-[cyclopropyl(ethyl)amino]-2-methylpropanoate
CID 106484238
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl (2S,4R)-2,4-dimethyl-5-oxohexanoate
CID 160638130
benzyl (2R)-2-methyl-3-(methylamino)propanoate
CID 131170402
benzyl 2-methyl-3-[methyl(pyrrolidin-3-yl)amino]propanoate
CID 106484429

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methyl-3-(N-methylanilino)propanoate?
The IUPAC name of benzyl 2-methyl-3-(N-methylanilino)propanoate (CID 106484216) is benzyl 2-methyl-3-(N-methylanilino)propanoate.
What is the SMILES notation for benzyl 2-methyl-3-(N-methylanilino)propanoate?
The canonical SMILES for benzyl 2-methyl-3-(N-methylanilino)propanoate is CC(CN(C)c1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methyl-3-(N-methylanilino)propanoate?
The InChIKey is XUMJAELGVCRDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-15(13-19(2)17-11-7-4-8-12-17)18(20)21-14-16-9-5-3-6-10-16/h3-12,15H,13-14H2,1-2H3.
What are the key properties of benzyl 2-methyl-3-(N-methylanilino)propanoate?
benzyl 2-methyl-3-(N-methylanilino)propanoate has a molecular weight of 283.37 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methyl-3-(N-methylanilino)propanoate is sourced from PubChem (CID 106484216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).