3-[[1-(4-bromophenyl)-1-oxopropan-2-yl]-methylamino]propanenitrile

C13H15BrN2O — CID 62050757

IUPAC3-[[1-(4-bromophenyl)-1-oxopropan-2-yl]-methylamino]propanenitrile
SMILESCC(C(=O)c1ccc(Br)cc1)N(C)CCC#N
InChIInChI=1S/C13H15BrN2O/c1-10(16(2)9-3-8-15)13(17)11-4-6-12(14)7-5-11/h4-7,10H,3,9H2,1-2H3
InChIKeySHTICTNCOUQZHZ-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.87
Rot. Bonds5

About 3-[[1-(4-bromophenyl)-1-oxopropan-2-yl]-methylamino]propanenitrile

3-[[1-(4-bromophenyl)-1-oxopropan-2-yl]-methylamino]propanenitrile (PubChem CID 62050757) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 3-[[1-(4-bromophenyl)-1-oxopropan-2-yl]-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[1-(4-bromophenyl)-1-oxopropan-2-yl]-methylamino]propanenitrile
PubChem CID62050757
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name3-[[1-(4-bromophenyl)-1-oxopropan-2-yl]-methylamino]propanenitrile
SMILESCC(C(=O)c1ccc(Br)cc1)N(C)CCC#N
InChIInChI=1S/C13H15BrN2O/c1-10(16(2)9-3-8-15)13(17)11-4-6-12(14)7-5-11/h4-7,10H,3,9H2,1-2H3
InChIKeySHTICTNCOUQZHZ-UHFFFAOYSA-N
XLogP2.87
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[[1-(4-bromophenyl)-1-oxopropan-2-yl]-methylamino]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[1-(3-chlorophenyl)-1-oxopropan-2-yl]-methylamino]propanenitrile
CID 62050758
3-[[2-(4-bromophenyl)-2-oxoethyl]-propan-2-ylamino]propanenitrile
CID 62036209
4-(4-bromophenyl)-N-(2-cyanoethyl)-N-methyl-4-oxobutanamide
CID 60520301
3-(4-bromophenyl)-2-methyl-3-oxopropanenitrile
CID 11264891
1-(4-bromophenyl)-2-[1-methoxypropan-2-yl(methyl)amino]propan-1-one
CID 54946475
3-[[4-(4-bromophenyl)-4-oxobutyl]-methylamino]butanenitrile
CID 63222935
2-[[1-(4-bromophenyl)-1-oxopropan-2-yl]-methylamino]-N-cyclopropylacetamide
CID 60681642
3-[2-methoxyethyl-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]propanenitrile
CID 63285300
1-(4-bromophenyl)-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]propan-1-one
CID 63836612
1-(4-bromophenyl)-2-[2-methylpropyl(propan-2-yl)amino]propan-1-one
CID 63568429
1-(4-bromophenyl)-2-[3,3-dimethylbutan-2-yl(methyl)amino]propan-1-one
CID 55010736
2-[ethyl(methyl)amino]-1-phenylpropan-1-one
CID 43794825

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-bromophenyl)-1-oxopropan-2-yl]-methylamino]propanenitrile?
The IUPAC name of 3-[[1-(4-bromophenyl)-1-oxopropan-2-yl]-methylamino]propanenitrile (CID 62050757) is 3-[[1-(4-bromophenyl)-1-oxopropan-2-yl]-methylamino]propanenitrile.
What is the SMILES notation for 3-[[1-(4-bromophenyl)-1-oxopropan-2-yl]-methylamino]propanenitrile?
The canonical SMILES for 3-[[1-(4-bromophenyl)-1-oxopropan-2-yl]-methylamino]propanenitrile is CC(C(=O)c1ccc(Br)cc1)N(C)CCC#N.
What is the InChIKey of 3-[[1-(4-bromophenyl)-1-oxopropan-2-yl]-methylamino]propanenitrile?
The InChIKey is SHTICTNCOUQZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-10(16(2)9-3-8-15)13(17)11-4-6-12(14)7-5-11/h4-7,10H,3,9H2,1-2H3.
What are the key properties of 3-[[1-(4-bromophenyl)-1-oxopropan-2-yl]-methylamino]propanenitrile?
3-[[1-(4-bromophenyl)-1-oxopropan-2-yl]-methylamino]propanenitrile has a molecular weight of 295.18 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-bromophenyl)-1-oxopropan-2-yl]-methylamino]propanenitrile is sourced from PubChem (CID 62050757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).