N-(3-bromopropyl)-3-cyano-N-methylbenzamide

C12H13BrN2O — CID 106441259

IUPACN-(3-bromopropyl)-3-cyano-N-methylbenzamide
SMILESCN(CCCBr)C(=O)c1cccc(C#N)c1
InChIInChI=1S/C12H13BrN2O/c1-15(7-3-6-13)12(16)11-5-2-4-10(8-11)9-14/h2,4-5,8H,3,6-7H2,1H3
InChIKeyVLKSZHPPCLFILO-UHFFFAOYSA-N
MW281.15 g/mol
LogP2.42
Rot. Bonds4

About N-(3-bromopropyl)-3-cyano-N-methylbenzamide

N-(3-bromopropyl)-3-cyano-N-methylbenzamide (PubChem CID 106441259) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is N-(3-bromopropyl)-3-cyano-N-methylbenzamide.

Molecular Properties

Compound NameN-(3-bromopropyl)-3-cyano-N-methylbenzamide
PubChem CID106441259
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC NameN-(3-bromopropyl)-3-cyano-N-methylbenzamide
SMILESCN(CCCBr)C(=O)c1cccc(C#N)c1
InChIInChI=1S/C12H13BrN2O/c1-15(7-3-6-13)12(16)11-5-2-4-10(8-11)9-14/h2,4-5,8H,3,6-7H2,1H3
InChIKeyVLKSZHPPCLFILO-UHFFFAOYSA-N
XLogP2.42
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 52.42
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-cyano-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylbenzamide
CID 16567569
N-[2-(2-chloroethoxy)ethyl]-3-cyano-N-methylbenzamide
CID 114242732
3-cyano-N-[3-(3,4-dimethoxyphenyl)propyl]-N-methylbenzamide
CID 38713614
N-(2-chloropropyl)-3-cyano-N-methylbenzamide
CID 63393862
N-[(2-bromophenyl)methyl]-3-cyano-N-methylbenzamide
CID 34867585
3-cyano-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzamide
CID 18120132
5-bromo-N-(3-cyanophenyl)-N-methylpentanamide
CID 107910030
3-cyano-N-[2-(ethylamino)-2-oxoethyl]-N-methylbenzamide
CID 61149660
N-[(4-bromothiophen-2-yl)methyl]-3-cyano-N-methylbenzamide
CID 47042133
N-(5-bromopentyl)-N-methylbenzamide
CID 10356494
3-(3-bromopropanoyl)benzonitrile
CID 91338411
3-cyano-N-ethyl-N-(2-hydroxyethyl)benzamide
CID 60653626

Frequently Asked Questions

What is the IUPAC name of N-(3-bromopropyl)-3-cyano-N-methylbenzamide?
The IUPAC name of N-(3-bromopropyl)-3-cyano-N-methylbenzamide (CID 106441259) is N-(3-bromopropyl)-3-cyano-N-methylbenzamide.
What is the SMILES notation for N-(3-bromopropyl)-3-cyano-N-methylbenzamide?
The canonical SMILES for N-(3-bromopropyl)-3-cyano-N-methylbenzamide is CN(CCCBr)C(=O)c1cccc(C#N)c1.
What is the InChIKey of N-(3-bromopropyl)-3-cyano-N-methylbenzamide?
The InChIKey is VLKSZHPPCLFILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c1-15(7-3-6-13)12(16)11-5-2-4-10(8-11)9-14/h2,4-5,8H,3,6-7H2,1H3.
What are the key properties of N-(3-bromopropyl)-3-cyano-N-methylbenzamide?
N-(3-bromopropyl)-3-cyano-N-methylbenzamide has a molecular weight of 281.15 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromopropyl)-3-cyano-N-methylbenzamide is sourced from PubChem (CID 106441259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).