3-[[4-(4-bromophenyl)-4-oxobutyl]-methylamino]butanenitrile

C15H19BrN2O — CID 63222935

IUPAC3-[[4-(4-bromophenyl)-4-oxobutyl]-methylamino]butanenitrile
SMILESCC(CC#N)N(C)CCCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H19BrN2O/c1-12(9-10-17)18(2)11-3-4-15(19)13-5-7-14(16)8-6-13/h5-8,12H,3-4,9,11H2,1-2H3
InChIKeyKPHOOERIZQMODJ-UHFFFAOYSA-N
MW323.23 g/mol
LogP3.65
Rot. Bonds7

About 3-[[4-(4-bromophenyl)-4-oxobutyl]-methylamino]butanenitrile

3-[[4-(4-bromophenyl)-4-oxobutyl]-methylamino]butanenitrile (PubChem CID 63222935) has the molecular formula C15H19BrN2O and a molecular weight of 323.23 g/mol. Its IUPAC name is 3-[[4-(4-bromophenyl)-4-oxobutyl]-methylamino]butanenitrile.

Molecular Properties

Compound Name3-[[4-(4-bromophenyl)-4-oxobutyl]-methylamino]butanenitrile
PubChem CID63222935
Molecular FormulaC15H19BrN2O
Molecular Weight323.23 g/mol
Exact Mass322.07
IUPAC Name3-[[4-(4-bromophenyl)-4-oxobutyl]-methylamino]butanenitrile
SMILESCC(CC#N)N(C)CCCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H19BrN2O/c1-12(9-10-17)18(2)11-3-4-15(19)13-5-7-14(16)8-6-13/h5-8,12H,3-4,9,11H2,1-2H3
InChIKeyKPHOOERIZQMODJ-UHFFFAOYSA-N
XLogP3.65
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)-4-[methyl(pentan-3-yl)amino]butan-1-one
CID 43793128
1-(4-bromophenyl)-4-[2-methylpropyl(propan-2-yl)amino]butan-1-one
CID 63565755
4-[bis(2-methylpropyl)amino]-1-(4-bromophenyl)butan-1-one
CID 63567345
1-(4-bromophenyl)-4-[ethyl(2-methylpropyl)amino]butan-1-one
CID 43793005
3-[[2-(4-hydroxyphenyl)-2-oxoethyl]-methylamino]butanenitrile
CID 63223481
1-[4-(4-bromophenyl)phenyl]-4-(dimethylamino)butan-1-one chloride
CID 57388918
1-(4-bromophenyl)pentan-1-one;2-fluoropropane
CID 143849337
4-(4-bromophenyl)-N-(2-cyanoethyl)-N-methyl-4-oxobutanamide
CID 60520301
3-[[4-(4-bromophenyl)-4-oxobutyl]-methylamino]-N,2-dimethylpropanamide
CID 106916620
1-(4-bromophenyl)-4-(N-methylanilino)butan-1-one
CID 43229292
3-[[1-(4-bromophenyl)-1-oxopropan-2-yl]-methylamino]propanenitrile
CID 62050757
3-[[2-(4-bromophenyl)-2-oxoethyl]-propan-2-ylamino]propanenitrile
CID 62036209

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-bromophenyl)-4-oxobutyl]-methylamino]butanenitrile?
The IUPAC name of 3-[[4-(4-bromophenyl)-4-oxobutyl]-methylamino]butanenitrile (CID 63222935) is 3-[[4-(4-bromophenyl)-4-oxobutyl]-methylamino]butanenitrile.
What is the SMILES notation for 3-[[4-(4-bromophenyl)-4-oxobutyl]-methylamino]butanenitrile?
The canonical SMILES for 3-[[4-(4-bromophenyl)-4-oxobutyl]-methylamino]butanenitrile is CC(CC#N)N(C)CCCC(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-[[4-(4-bromophenyl)-4-oxobutyl]-methylamino]butanenitrile?
The InChIKey is KPHOOERIZQMODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O/c1-12(9-10-17)18(2)11-3-4-15(19)13-5-7-14(16)8-6-13/h5-8,12H,3-4,9,11H2,1-2H3.
What are the key properties of 3-[[4-(4-bromophenyl)-4-oxobutyl]-methylamino]butanenitrile?
3-[[4-(4-bromophenyl)-4-oxobutyl]-methylamino]butanenitrile has a molecular weight of 323.23 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-bromophenyl)-4-oxobutyl]-methylamino]butanenitrile is sourced from PubChem (CID 63222935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).