N-(2-aminoethyl)-4-(3,4-dimethylphenyl)-4-oxobutanamide

C14H20N2O2 — CID 108796690

IUPACN-(2-aminoethyl)-4-(3,4-dimethylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)NCCN)cc1C
InChIInChI=1S/C14H20N2O2/c1-10-3-4-12(9-11(10)2)13(17)5-6-14(18)16-8-7-15/h3-4,9H,5-8,15H2,1-2H3,(H,16,18)
InChIKeyCYOJKPDMYNBCIY-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.34
Rot. Bonds6

About N-(2-aminoethyl)-4-(3,4-dimethylphenyl)-4-oxobutanamide

N-(2-aminoethyl)-4-(3,4-dimethylphenyl)-4-oxobutanamide (PubChem CID 108796690) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-(3,4-dimethylphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-(3,4-dimethylphenyl)-4-oxobutanamide
PubChem CID108796690
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC NameN-(2-aminoethyl)-4-(3,4-dimethylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)NCCN)cc1C
InChIInChI=1S/C14H20N2O2/c1-10-3-4-12(9-11(10)2)13(17)5-6-14(18)16-8-7-15/h3-4,9H,5-8,15H2,1-2H3,(H,16,18)
InChIKeyCYOJKPDMYNBCIY-UHFFFAOYSA-N
XLogP1.34
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-dimethylphenyl)-N-ethyl-4-oxobutanamide
CID 94261400
11-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]undecanoic acid
CID 108796694
4-amino-1-(3,4-dimethylphenyl)butan-1-one
CID 55267484
N-(2-aminoethyl)-4-(4-chlorophenyl)-4-oxobutanamide;hydrochloride
CID 119384394
4-(3,4-dimethylphenyl)-4-oxo-N-(3-propan-2-yloxypropyl)butanamide
CID 108796702
4-(3,4-dimethylphenyl)-N-[(2-fluorophenyl)methyl]-4-oxobutanamide
CID 9375029
4-(3,4-dimethylphenyl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 27538895
7-amino-1-(3,4-dimethylphenyl)heptan-1-one
CID 116551492
4-(3,4-dimethylphenyl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide
CID 32989416
4-(3,4-dimethylphenyl)-N-(4-hydroxy-2-methylpentyl)-4-oxobutanamide
CID 111447209
N-(5-chloro-2-methylphenyl)-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 9272793
N-(2-aminoethyl)-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide;hydrochloride
CID 119384014

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-(3,4-dimethylphenyl)-4-oxobutanamide?
The IUPAC name of N-(2-aminoethyl)-4-(3,4-dimethylphenyl)-4-oxobutanamide (CID 108796690) is N-(2-aminoethyl)-4-(3,4-dimethylphenyl)-4-oxobutanamide.
What is the SMILES notation for N-(2-aminoethyl)-4-(3,4-dimethylphenyl)-4-oxobutanamide?
The canonical SMILES for N-(2-aminoethyl)-4-(3,4-dimethylphenyl)-4-oxobutanamide is Cc1ccc(C(=O)CCC(=O)NCCN)cc1C.
What is the InChIKey of N-(2-aminoethyl)-4-(3,4-dimethylphenyl)-4-oxobutanamide?
The InChIKey is CYOJKPDMYNBCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-10-3-4-12(9-11(10)2)13(17)5-6-14(18)16-8-7-15/h3-4,9H,5-8,15H2,1-2H3,(H,16,18).
What are the key properties of N-(2-aminoethyl)-4-(3,4-dimethylphenyl)-4-oxobutanamide?
N-(2-aminoethyl)-4-(3,4-dimethylphenyl)-4-oxobutanamide has a molecular weight of 248.33 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-(3,4-dimethylphenyl)-4-oxobutanamide is sourced from PubChem (CID 108796690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).