4-[methyl-[2-(2-methylphenyl)ethyl]amino]-4-oxobutanoic acid

C14H19NO3 — CID 94689747

IUPAC4-[methyl-[2-(2-methylphenyl)ethyl]amino]-4-oxobutanoic acid
SMILESCc1ccccc1CCN(C)C(=O)CCC(=O)O
InChIInChI=1S/C14H19NO3/c1-11-5-3-4-6-12(11)9-10-15(2)13(16)7-8-14(17)18/h3-6H,7-10H2,1-2H3,(H,17,18)
InChIKeyINLHEOWOGXXIAC-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.86
Rot. Bonds6

About 4-[methyl-[2-(2-methylphenyl)ethyl]amino]-4-oxobutanoic acid

4-[methyl-[2-(2-methylphenyl)ethyl]amino]-4-oxobutanoic acid (PubChem CID 94689747) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-[methyl-[2-(2-methylphenyl)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[methyl-[2-(2-methylphenyl)ethyl]amino]-4-oxobutanoic acid
PubChem CID94689747
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name4-[methyl-[2-(2-methylphenyl)ethyl]amino]-4-oxobutanoic acid
SMILESCc1ccccc1CCN(C)C(=O)CCC(=O)O
InChIInChI=1S/C14H19NO3/c1-11-5-3-4-6-12(11)9-10-15(2)13(16)7-8-14(17)18/h3-6H,7-10H2,1-2H3,(H,17,18)
InChIKeyINLHEOWOGXXIAC-UHFFFAOYSA-N
XLogP1.86
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-hydroxyethyl)-N-methyl-3-(2-methylphenyl)propanamide
CID 62366240
1-methyl-1-[2-(2-methylphenyl)ethyl]urea
CID 115168706
5-[2-(2-fluorophenyl)ethyl-methylamino]-5-oxopentanoic acid
CID 94695505
N-methyl-N-[2-(2-methylphenyl)ethyl]-2-oxoacetamide
CID 115166755
4-[ethyl-[(2-methylphenyl)methyl]amino]-4-oxobutanoic acid
CID 39351791
3-amino-4-[methyl-[2-(2-methylphenyl)ethyl]amino]-4-oxobutanoic acid
CID 115181352
6-[methyl(2-phenylethyl)amino]-6-oxohexanoic acid
CID 23043994
3-amino-N,2,2-trimethyl-N-[2-(2-methylphenyl)ethyl]propanamide
CID 115154766
3-[3-(2-aminophenyl)propanoyl-methylamino]propanoic acid
CID 107273041
N-methyl-N-[2-(2-methylphenyl)ethyl]-3-(3-propylphenyl)propanamide;N-methyl-1-phenylmethanamine
CID 143112675
1-(hydroxymethyl)-N-methyl-N-[2-(2-methylphenyl)ethyl]cyclopropane-1-carboxamide
CID 115182456
2-(2-methylphenyl)acetic acid
CID 67440217

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[2-(2-methylphenyl)ethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[methyl-[2-(2-methylphenyl)ethyl]amino]-4-oxobutanoic acid (CID 94689747) is 4-[methyl-[2-(2-methylphenyl)ethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[methyl-[2-(2-methylphenyl)ethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[methyl-[2-(2-methylphenyl)ethyl]amino]-4-oxobutanoic acid is Cc1ccccc1CCN(C)C(=O)CCC(=O)O.
What is the InChIKey of 4-[methyl-[2-(2-methylphenyl)ethyl]amino]-4-oxobutanoic acid?
The InChIKey is INLHEOWOGXXIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-11-5-3-4-6-12(11)9-10-15(2)13(16)7-8-14(17)18/h3-6H,7-10H2,1-2H3,(H,17,18).
What are the key properties of 4-[methyl-[2-(2-methylphenyl)ethyl]amino]-4-oxobutanoic acid?
4-[methyl-[2-(2-methylphenyl)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 249.31 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[2-(2-methylphenyl)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 94689747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).