3-[2-(diethylaminomethyl)anilino]-2-methyl-3-oxopropanoic acid

C15H22N2O3 — CID 114898009

IUPAC3-[2-(diethylaminomethyl)anilino]-2-methyl-3-oxopropanoic acid
SMILESCCN(CC)Cc1ccccc1NC(=O)C(C)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-4-17(5-2)10-12-8-6-7-9-13(12)16-14(18)11(3)15(19)20/h6-9,11H,4-5,10H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyGMDMKCDTYFWQCF-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.19
Rot. Bonds7

About 3-[2-(diethylaminomethyl)anilino]-2-methyl-3-oxopropanoic acid

3-[2-(diethylaminomethyl)anilino]-2-methyl-3-oxopropanoic acid (PubChem CID 114898009) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-[2-(diethylaminomethyl)anilino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(diethylaminomethyl)anilino]-2-methyl-3-oxopropanoic acid
PubChem CID114898009
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-[2-(diethylaminomethyl)anilino]-2-methyl-3-oxopropanoic acid
SMILESCCN(CC)Cc1ccccc1NC(=O)C(C)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-4-17(5-2)10-12-8-6-7-9-13(12)16-14(18)11(3)15(19)20/h6-9,11H,4-5,10H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyGMDMKCDTYFWQCF-UHFFFAOYSA-N
XLogP2.19
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[2-(diethylaminomethyl)phenyl]-2-methoxypropanamide
CID 112685894
2-bromo-N-[2-(diethylaminomethyl)phenyl]-3-methylbutanamide
CID 43701125
3-[[2-(diethylaminomethyl)phenyl]methylamino]-2-methyl-3-oxopropanoic acid
CID 114897128
2-amino-N-[2-(diethylaminomethyl)phenyl]-3-methylpentanamide
CID 43712488
ethyl N-[2-(diethylaminomethyl)phenyl]carbamate
CID 61215408
N-[2-(diethylaminomethyl)phenyl]cyclopropanecarboxamide;hydrochloride
CID 67513883
N-[2-(diethylaminomethyl)phenyl]-2-methoxyacetamide
CID 60794575
2-methyl-3-oxo-3-[2-(propylamino)anilino]propanoic acid
CID 122065819
3-(2-ethylsulfonylanilino)-2-methyl-3-oxopropanoic acid
CID 114898053
2-(diethylaminomethyl)-N-methylaniline
CID 23009383
2-(diethylaminomethyl)-N-(2-methylpropyl)aniline
CID 43729309
2-(diethylaminomethyl)-N-(1-methylsulfonylpropan-2-yl)aniline
CID 64629331

Frequently Asked Questions

What is the IUPAC name of 3-[2-(diethylaminomethyl)anilino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[2-(diethylaminomethyl)anilino]-2-methyl-3-oxopropanoic acid (CID 114898009) is 3-[2-(diethylaminomethyl)anilino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(diethylaminomethyl)anilino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(diethylaminomethyl)anilino]-2-methyl-3-oxopropanoic acid is CCN(CC)Cc1ccccc1NC(=O)C(C)C(=O)O.
What is the InChIKey of 3-[2-(diethylaminomethyl)anilino]-2-methyl-3-oxopropanoic acid?
The InChIKey is GMDMKCDTYFWQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-4-17(5-2)10-12-8-6-7-9-13(12)16-14(18)11(3)15(19)20/h6-9,11H,4-5,10H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 3-[2-(diethylaminomethyl)anilino]-2-methyl-3-oxopropanoic acid?
3-[2-(diethylaminomethyl)anilino]-2-methyl-3-oxopropanoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylaminomethyl)anilino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114898009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).