2-amino-4-(2-amino-4-chlorophenyl)-N,N-dimethyl-4-oxobutanamide

C12H16ClN3O2 — CID 126673148

IUPAC2-amino-4-(2-amino-4-chlorophenyl)-N,N-dimethyl-4-oxobutanamide
SMILESCN(C)C(=O)C(N)CC(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C12H16ClN3O2/c1-16(2)12(18)10(15)6-11(17)8-4-3-7(13)5-9(8)14/h3-5,10H,6,14-15H2,1-2H3
InChIKeyBRUOKZLEMSJYRM-UHFFFAOYSA-N
MW269.73 g/mol
LogP0.91
Rot. Bonds4

About 2-amino-4-(2-amino-4-chlorophenyl)-N,N-dimethyl-4-oxobutanamide

2-amino-4-(2-amino-4-chlorophenyl)-N,N-dimethyl-4-oxobutanamide (PubChem CID 126673148) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-amino-4-(2-amino-4-chlorophenyl)-N,N-dimethyl-4-oxobutanamide.

Molecular Properties

Compound Name2-amino-4-(2-amino-4-chlorophenyl)-N,N-dimethyl-4-oxobutanamide
PubChem CID126673148
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name2-amino-4-(2-amino-4-chlorophenyl)-N,N-dimethyl-4-oxobutanamide
SMILESCN(C)C(=O)C(N)CC(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C12H16ClN3O2/c1-16(2)12(18)10(15)6-11(17)8-4-3-7(13)5-9(8)14/h3-5,10H,6,14-15H2,1-2H3
InChIKeyBRUOKZLEMSJYRM-UHFFFAOYSA-N
XLogP0.91
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

propyl 2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate
CID 126673392
1-(2-amino-4-chlorophenyl)-3-methylpentan-1-one
CID 64914013
octyl 2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate
CID 126673188
(2S)-2-amino-4-(2-amino-4-chlorophenyl)-2-deuterio-4-oxobutanoic acid
CID 140931095
3-amino-1-(2-amino-5-chlorophenyl)butan-1-one
CID 105466420
tert-butyl 2-[[2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoyl]amino]acetate;propane
CID 145273558
2-amino-4-chloro-N-methylbenzohydrazide
CID 145125072
2-amino-1-(2-amino-4-chlorophenyl)propan-1-one
CID 105451868
1-(2-amino-4-chlorophenyl)-4,4-dimethylpentan-1-one
CID 64915000
2-amino-4-chloro-N-(2-hydroxypropyl)-N-methylbenzamide
CID 62334921
2-amino-4-(2-amino-4-methylphenyl)-4-oxobutanoic acid
CID 145273559
4-(2-amino-4-chlorophenyl)-3,3-dideuterio-2-methyl-4-oxobutanoic acid
CID 158632529

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-amino-4-chlorophenyl)-N,N-dimethyl-4-oxobutanamide?
The IUPAC name of 2-amino-4-(2-amino-4-chlorophenyl)-N,N-dimethyl-4-oxobutanamide (CID 126673148) is 2-amino-4-(2-amino-4-chlorophenyl)-N,N-dimethyl-4-oxobutanamide.
What is the SMILES notation for 2-amino-4-(2-amino-4-chlorophenyl)-N,N-dimethyl-4-oxobutanamide?
The canonical SMILES for 2-amino-4-(2-amino-4-chlorophenyl)-N,N-dimethyl-4-oxobutanamide is CN(C)C(=O)C(N)CC(=O)c1ccc(Cl)cc1N.
What is the InChIKey of 2-amino-4-(2-amino-4-chlorophenyl)-N,N-dimethyl-4-oxobutanamide?
The InChIKey is BRUOKZLEMSJYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c1-16(2)12(18)10(15)6-11(17)8-4-3-7(13)5-9(8)14/h3-5,10H,6,14-15H2,1-2H3.
What are the key properties of 2-amino-4-(2-amino-4-chlorophenyl)-N,N-dimethyl-4-oxobutanamide?
2-amino-4-(2-amino-4-chlorophenyl)-N,N-dimethyl-4-oxobutanamide has a molecular weight of 269.73 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-amino-4-chlorophenyl)-N,N-dimethyl-4-oxobutanamide is sourced from PubChem (CID 126673148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).