4-(bromomethyl)-N-(2-cyanopropyl)-N-methylbenzamide

C13H15BrN2O — CID 102851359

IUPAC4-(bromomethyl)-N-(2-cyanopropyl)-N-methylbenzamide
SMILESCC(C#N)CN(C)C(=O)c1ccc(CBr)cc1
InChIInChI=1S/C13H15BrN2O/c1-10(8-15)9-16(2)13(17)12-5-3-11(7-14)4-6-12/h3-6,10H,7,9H2,1-2H3
InChIKeyJHXDXFVXRMWVEU-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.81
Rot. Bonds4

About 4-(bromomethyl)-N-(2-cyanopropyl)-N-methylbenzamide

4-(bromomethyl)-N-(2-cyanopropyl)-N-methylbenzamide (PubChem CID 102851359) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 4-(bromomethyl)-N-(2-cyanopropyl)-N-methylbenzamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-(2-cyanopropyl)-N-methylbenzamide
PubChem CID102851359
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name4-(bromomethyl)-N-(2-cyanopropyl)-N-methylbenzamide
SMILESCC(C#N)CN(C)C(=O)c1ccc(CBr)cc1
InChIInChI=1S/C13H15BrN2O/c1-10(8-15)9-16(2)13(17)12-5-3-11(7-14)4-6-12/h3-6,10H,7,9H2,1-2H3
InChIKeyJHXDXFVXRMWVEU-UHFFFAOYSA-N
XLogP2.81
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.81
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

4-cyano-N-(2-cyanopropyl)-N-methylbenzamide
CID 47205390
N-[(2R)-2-cyanopropyl]-N-methyl-4-[methyl(propyl)amino]benzamide
CID 95048192
3-bromo-N-(2-cyanopropyl)-N,4-dimethylbenzamide
CID 79467465
N-(2-cyanopropyl)-N-methylnaphthalene-2-carboxamide
CID 47205391
4-amino-N-(2-cyanopropyl)-3-iodo-N-methylbenzamide
CID 112750818
2-bromo-N-(2-cyanopropyl)-N-methylbenzamide
CID 55021092
N-(2-cyanopropyl)-N-methyl-3-propan-2-yloxybenzamide
CID 62919125
N-(2-cyanopropyl)-N,2,6-trimethylbenzamide
CID 113258335
N-(2-cyanopropyl)-2-fluoro-N-methylpyridine-4-carboxamide
CID 61293660
4-(bromomethyl)-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 102852055
3-amino-N-(2-cyanopropyl)-4-ethoxy-N-methylbenzamide
CID 61116071
N-(2-cyanopropyl)-N,5-dimethylthiophene-2-carboxamide
CID 55207587

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-(2-cyanopropyl)-N-methylbenzamide?
The IUPAC name of 4-(bromomethyl)-N-(2-cyanopropyl)-N-methylbenzamide (CID 102851359) is 4-(bromomethyl)-N-(2-cyanopropyl)-N-methylbenzamide.
What is the SMILES notation for 4-(bromomethyl)-N-(2-cyanopropyl)-N-methylbenzamide?
The canonical SMILES for 4-(bromomethyl)-N-(2-cyanopropyl)-N-methylbenzamide is CC(C#N)CN(C)C(=O)c1ccc(CBr)cc1.
What is the InChIKey of 4-(bromomethyl)-N-(2-cyanopropyl)-N-methylbenzamide?
The InChIKey is JHXDXFVXRMWVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-10(8-15)9-16(2)13(17)12-5-3-11(7-14)4-6-12/h3-6,10H,7,9H2,1-2H3.
What are the key properties of 4-(bromomethyl)-N-(2-cyanopropyl)-N-methylbenzamide?
4-(bromomethyl)-N-(2-cyanopropyl)-N-methylbenzamide has a molecular weight of 295.18 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-(2-cyanopropyl)-N-methylbenzamide is sourced from PubChem (CID 102851359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).