N-[(3-bromophenyl)-cyanomethyl]-N,2-dimethylpropanamide

C13H15BrN2O — CID 82124573

IUPACN-[(3-bromophenyl)-cyanomethyl]-N,2-dimethylpropanamide
SMILESCC(C)C(=O)N(C)C(C#N)c1cccc(Br)c1
InChIInChI=1S/C13H15BrN2O/c1-9(2)13(17)16(3)12(8-15)10-5-4-6-11(14)7-10/h4-7,9,12H,1-3H3
InChIKeyCXWDWUOFCYWQST-UHFFFAOYSA-N
MW295.18 g/mol
LogP3.13
Rot. Bonds3

About N-[(3-bromophenyl)-cyanomethyl]-N,2-dimethylpropanamide

N-[(3-bromophenyl)-cyanomethyl]-N,2-dimethylpropanamide (PubChem CID 82124573) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is N-[(3-bromophenyl)-cyanomethyl]-N,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)-cyanomethyl]-N,2-dimethylpropanamide
PubChem CID82124573
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC NameN-[(3-bromophenyl)-cyanomethyl]-N,2-dimethylpropanamide
SMILESCC(C)C(=O)N(C)C(C#N)c1cccc(Br)c1
InChIInChI=1S/C13H15BrN2O/c1-9(2)13(17)16(3)12(8-15)10-5-4-6-11(14)7-10/h4-7,9,12H,1-3H3
InChIKeyCXWDWUOFCYWQST-UHFFFAOYSA-N
XLogP3.13
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-[(3-bromophenyl)-cyanomethyl]-N,2-dimethylpropanamide 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

2-(3-bromophenyl)-2-[methyl(propyl)amino]acetonitrile
CID 82092147
2-(3-bromophenyl)-3-methylbutanoic acid
CID 23317028
N-[1-(3-bromophenyl)ethyl]-2-methylpropanamide
CID 55029103
methyl 2-(3-bromophenyl)-2-cyanoacetate
CID 79017218
2-(3-bromophenyl)-N',N'-dimethylpropanehydrazide
CID 116848149
4-(3-bromophenyl)pent-1-yn-3-one
CID 123650502
2-(3-bromophenyl)-3-oxo-3-(2,4,6-trimethylphenyl)propanenitrile
CID 43560769
2-[1-(3-bromophenyl)ethylamino]-N,N-diethylpropanamide
CID 43426627
2-(3-bromophenyl)-2-(methylamino)acetonitrile
CID 43114986
3-(3-bromophenyl)-2-methylbutanoic acid
CID 130820149
(2S)-2-acetamido-N-[(1R)-1-(3-bromophenyl)ethyl]propanamide
CID 94823421
2-(3-bromophenyl)-3-(2,6-dichlorophenyl)-3-oxopropanenitrile
CID 43560768

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)-cyanomethyl]-N,2-dimethylpropanamide?
The IUPAC name of N-[(3-bromophenyl)-cyanomethyl]-N,2-dimethylpropanamide (CID 82124573) is N-[(3-bromophenyl)-cyanomethyl]-N,2-dimethylpropanamide.
What is the SMILES notation for N-[(3-bromophenyl)-cyanomethyl]-N,2-dimethylpropanamide?
The canonical SMILES for N-[(3-bromophenyl)-cyanomethyl]-N,2-dimethylpropanamide is CC(C)C(=O)N(C)C(C#N)c1cccc(Br)c1.
What is the InChIKey of N-[(3-bromophenyl)-cyanomethyl]-N,2-dimethylpropanamide?
The InChIKey is CXWDWUOFCYWQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-9(2)13(17)16(3)12(8-15)10-5-4-6-11(14)7-10/h4-7,9,12H,1-3H3.
What are the key properties of N-[(3-bromophenyl)-cyanomethyl]-N,2-dimethylpropanamide?
N-[(3-bromophenyl)-cyanomethyl]-N,2-dimethylpropanamide has a molecular weight of 295.18 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)-cyanomethyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 82124573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).