3-[[4-(4-bromophenyl)-4-oxobutyl]-methylamino]-N,2-dimethylpropanamide

C16H23BrN2O2 — CID 106916620

IUPAC3-[[4-(4-bromophenyl)-4-oxobutyl]-methylamino]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)CN(C)CCCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H23BrN2O2/c1-12(16(21)18-2)11-19(3)10-4-5-15(20)13-6-8-14(17)9-7-13/h6-9,12H,4-5,10-11H2,1-3H3,(H,18,21)
InChIKeyDOTITVXPHURZHZ-UHFFFAOYSA-N
MW355.28 g/mol
LogP2.73
Rot. Bonds8

About 3-[[4-(4-bromophenyl)-4-oxobutyl]-methylamino]-N,2-dimethylpropanamide

3-[[4-(4-bromophenyl)-4-oxobutyl]-methylamino]-N,2-dimethylpropanamide (PubChem CID 106916620) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 3-[[4-(4-bromophenyl)-4-oxobutyl]-methylamino]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[[4-(4-bromophenyl)-4-oxobutyl]-methylamino]-N,2-dimethylpropanamide
PubChem CID106916620
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name3-[[4-(4-bromophenyl)-4-oxobutyl]-methylamino]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)CN(C)CCCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H23BrN2O2/c1-12(16(21)18-2)11-19(3)10-4-5-15(20)13-6-8-14(17)9-7-13/h6-9,12H,4-5,10-11H2,1-3H3,(H,18,21)
InChIKeyDOTITVXPHURZHZ-UHFFFAOYSA-N
XLogP2.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[bis(2-methylpropyl)amino]-1-(4-bromophenyl)butan-1-one
CID 63567345
1-(4-bromophenyl)-4-[2-methylpropyl(propan-2-yl)amino]butan-1-one
CID 63565755
1-(4-bromophenyl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]butan-1-one
CID 79389968
1-(4-fluorophenyl)-4-[methyl(2-methylpropyl)amino]butan-1-one
CID 43792985
1-(4-bromophenyl)-4-[ethyl(2-methylpropyl)amino]butan-1-one
CID 43793005
1-(4-bromophenyl)-4-[methyl(pentan-3-yl)amino]butan-1-one
CID 43793128
1-[4-(4-bromophenyl)phenyl]-4-(dimethylamino)butan-1-one chloride
CID 57388918
3-[[4-(4-bromophenyl)-4-oxobutyl]-methylamino]butanenitrile
CID 63222935
1-(4-bromophenyl)-4-(N-methylanilino)butan-1-one
CID 43229292
3-[(5-bromo-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 103887345
3-[2-(4-carbamothioylphenoxy)ethyl-methylamino]-N,2-dimethylpropanamide
CID 106915714
N,2-dimethyl-3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanamide
CID 106916615

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-bromophenyl)-4-oxobutyl]-methylamino]-N,2-dimethylpropanamide?
The IUPAC name of 3-[[4-(4-bromophenyl)-4-oxobutyl]-methylamino]-N,2-dimethylpropanamide (CID 106916620) is 3-[[4-(4-bromophenyl)-4-oxobutyl]-methylamino]-N,2-dimethylpropanamide.
What is the SMILES notation for 3-[[4-(4-bromophenyl)-4-oxobutyl]-methylamino]-N,2-dimethylpropanamide?
The canonical SMILES for 3-[[4-(4-bromophenyl)-4-oxobutyl]-methylamino]-N,2-dimethylpropanamide is CNC(=O)C(C)CN(C)CCCC(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-[[4-(4-bromophenyl)-4-oxobutyl]-methylamino]-N,2-dimethylpropanamide?
The InChIKey is DOTITVXPHURZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-12(16(21)18-2)11-19(3)10-4-5-15(20)13-6-8-14(17)9-7-13/h6-9,12H,4-5,10-11H2,1-3H3,(H,18,21).
What are the key properties of 3-[[4-(4-bromophenyl)-4-oxobutyl]-methylamino]-N,2-dimethylpropanamide?
3-[[4-(4-bromophenyl)-4-oxobutyl]-methylamino]-N,2-dimethylpropanamide has a molecular weight of 355.28 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-bromophenyl)-4-oxobutyl]-methylamino]-N,2-dimethylpropanamide is sourced from PubChem (CID 106916620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).