N-[2-(3-bromophenyl)-2-methylpropyl]-2-cyanoacetamide

C13H15BrN2O — CID 115173449

IUPACN-[2-(3-bromophenyl)-2-methylpropyl]-2-cyanoacetamide
SMILESCC(C)(CNC(=O)CC#N)c1cccc(Br)c1
InChIInChI=1S/C13H15BrN2O/c1-13(2,9-16-12(17)6-7-15)10-4-3-5-11(14)8-10/h3-5,8H,6,9H2,1-2H3,(H,16,17)
InChIKeyKYXJNERWYAILGX-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.76
Rot. Bonds4

About N-[2-(3-bromophenyl)-2-methylpropyl]-2-cyanoacetamide

N-[2-(3-bromophenyl)-2-methylpropyl]-2-cyanoacetamide (PubChem CID 115173449) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is N-[2-(3-bromophenyl)-2-methylpropyl]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[2-(3-bromophenyl)-2-methylpropyl]-2-cyanoacetamide
PubChem CID115173449
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC NameN-[2-(3-bromophenyl)-2-methylpropyl]-2-cyanoacetamide
SMILESCC(C)(CNC(=O)CC#N)c1cccc(Br)c1
InChIInChI=1S/C13H15BrN2O/c1-13(2,9-16-12(17)6-7-15)10-4-3-5-11(14)8-10/h3-5,8H,6,9H2,1-2H3,(H,16,17)
InChIKeyKYXJNERWYAILGX-UHFFFAOYSA-N
XLogP2.76
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(3-bromophenyl)-2-methylpropyl]-3-chloropropanamide
CID 115162745
2-cyano-N-[2-(3,4-dimethylphenyl)-2-methylpropyl]acetamide
CID 115173409
2-cyano-N-(2-methyl-2-pyridin-3-ylpropyl)acetamide
CID 115173451
1-amino-3-[2-(3-bromophenyl)-2-methylpropyl]urea
CID 115193202
methyl 2-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-oxoacetate
CID 115142674
2-(3-bromophenyl)-N-(2-methyl-2-phenylpropyl)acetamide
CID 113090289
(2S)-2-amino-N-[2-(3-bromophenyl)-2-methylpropyl]-3,3-dimethylbutanamide
CID 119767554
4-amino-N-[2-(3-bromophenyl)-2-methylpropyl]-3-methoxybutanamide
CID 120591285
2-amino-N-[2-(3-bromophenyl)-2-methylpropyl]-3-hydroxypropanamide
CID 115180213
3-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methyl-3-oxopropanoic acid
CID 115164417
N-[2-(3-bromophenyl)-2-methylpropyl]-1-(methylaminomethyl)cyclopropane-1-carboxamide
CID 115183179
3-bromo-N-[2-(3-bromophenyl)-2-methylpropyl]thiophene-2-carboxamide
CID 60621665

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenyl)-2-methylpropyl]-2-cyanoacetamide?
The IUPAC name of N-[2-(3-bromophenyl)-2-methylpropyl]-2-cyanoacetamide (CID 115173449) is N-[2-(3-bromophenyl)-2-methylpropyl]-2-cyanoacetamide.
What is the SMILES notation for N-[2-(3-bromophenyl)-2-methylpropyl]-2-cyanoacetamide?
The canonical SMILES for N-[2-(3-bromophenyl)-2-methylpropyl]-2-cyanoacetamide is CC(C)(CNC(=O)CC#N)c1cccc(Br)c1.
What is the InChIKey of N-[2-(3-bromophenyl)-2-methylpropyl]-2-cyanoacetamide?
The InChIKey is KYXJNERWYAILGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-13(2,9-16-12(17)6-7-15)10-4-3-5-11(14)8-10/h3-5,8H,6,9H2,1-2H3,(H,16,17).
What are the key properties of N-[2-(3-bromophenyl)-2-methylpropyl]-2-cyanoacetamide?
N-[2-(3-bromophenyl)-2-methylpropyl]-2-cyanoacetamide has a molecular weight of 295.18 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenyl)-2-methylpropyl]-2-cyanoacetamide is sourced from PubChem (CID 115173449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).