2-bromo-N-(2-cyanopropyl)-N,2-dimethylpropanamide

C9H15BrN2O — CID 114328285

IUPAC2-bromo-N-(2-cyanopropyl)-N,2-dimethylpropanamide
SMILESCC(C#N)CN(C)C(=O)C(C)(C)Br
InChIInChI=1S/C9H15BrN2O/c1-7(5-11)6-12(4)8(13)9(2,3)10/h7H,6H2,1-4H3
InChIKeyZRIOTVLKBDRAJR-UHFFFAOYSA-N
MW247.14 g/mol
LogP1.78
Rot. Bonds3

About 2-bromo-N-(2-cyanopropyl)-N,2-dimethylpropanamide

2-bromo-N-(2-cyanopropyl)-N,2-dimethylpropanamide (PubChem CID 114328285) has the molecular formula C9H15BrN2O and a molecular weight of 247.14 g/mol. Its IUPAC name is 2-bromo-N-(2-cyanopropyl)-N,2-dimethylpropanamide.

Molecular Properties

Compound Name2-bromo-N-(2-cyanopropyl)-N,2-dimethylpropanamide
PubChem CID114328285
Molecular FormulaC9H15BrN2O
Molecular Weight247.14 g/mol
Exact Mass246.04
IUPAC Name2-bromo-N-(2-cyanopropyl)-N,2-dimethylpropanamide
SMILESCC(C#N)CN(C)C(=O)C(C)(C)Br
InChIInChI=1S/C9H15BrN2O/c1-7(5-11)6-12(4)8(13)9(2,3)10/h7H,6H2,1-4H3
InChIKeyZRIOTVLKBDRAJR-UHFFFAOYSA-N
XLogP1.78
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.14
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[2-cyanopropyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid
CID 82820621
2-amino-N-(2-cyanopropyl)-3,3,3-trifluoro-N,2-dimethylpropanamide
CID 79805675
N-(2-cyanopropyl)-N,2-dimethyl-2-phenylpropanamide
CID 54990418
2-(4-aminophenyl)-N-(2-cyanopropyl)-N,2-dimethylpropanamide
CID 80556874
3-tert-butyl-1-(2-cyanopropyl)-1-methylurea
CID 60970717
1-(2-cyanopropyl)-1,3,3-trimethylurea
CID 78969861
4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,2-dimethylbutanoic acid
CID 114285761
N-(2-cyanopropyl)-N-methylheptanamide
CID 115593392
N-(2-cyanopropyl)-N,3-dimethyl-2-sulfanylbutanamide
CID 107026270
ethyl 2-[2-cyanopropyl(methyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537915
2-bromo-N-(2-cyanopropyl)-N-methylbenzamide
CID 55021092
4-(bromomethyl)-N-(2-cyanopropyl)-N-methylbenzamide
CID 102851359

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-cyanopropyl)-N,2-dimethylpropanamide?
The IUPAC name of 2-bromo-N-(2-cyanopropyl)-N,2-dimethylpropanamide (CID 114328285) is 2-bromo-N-(2-cyanopropyl)-N,2-dimethylpropanamide.
What is the SMILES notation for 2-bromo-N-(2-cyanopropyl)-N,2-dimethylpropanamide?
The canonical SMILES for 2-bromo-N-(2-cyanopropyl)-N,2-dimethylpropanamide is CC(C#N)CN(C)C(=O)C(C)(C)Br.
What is the InChIKey of 2-bromo-N-(2-cyanopropyl)-N,2-dimethylpropanamide?
The InChIKey is ZRIOTVLKBDRAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN2O/c1-7(5-11)6-12(4)8(13)9(2,3)10/h7H,6H2,1-4H3.
What are the key properties of 2-bromo-N-(2-cyanopropyl)-N,2-dimethylpropanamide?
2-bromo-N-(2-cyanopropyl)-N,2-dimethylpropanamide has a molecular weight of 247.14 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-cyanopropyl)-N,2-dimethylpropanamide is sourced from PubChem (CID 114328285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).