N-(2-bromo-3-methoxypropyl)-N,4-dimethylbenzamide

C13H18BrNO2 — CID 80671004

IUPACN-(2-bromo-3-methoxypropyl)-N,4-dimethylbenzamide
SMILESCOCC(Br)CN(C)C(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18BrNO2/c1-10-4-6-11(7-5-10)13(16)15(2)8-12(14)9-17-3/h4-7,12H,8-9H2,1-3H3
InChIKeyZZFPNRDUNJVXKL-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.48
Rot. Bonds5

About N-(2-bromo-3-methoxypropyl)-N,4-dimethylbenzamide

N-(2-bromo-3-methoxypropyl)-N,4-dimethylbenzamide (PubChem CID 80671004) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is N-(2-bromo-3-methoxypropyl)-N,4-dimethylbenzamide.

Molecular Properties

Compound NameN-(2-bromo-3-methoxypropyl)-N,4-dimethylbenzamide
PubChem CID80671004
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC NameN-(2-bromo-3-methoxypropyl)-N,4-dimethylbenzamide
SMILESCOCC(Br)CN(C)C(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18BrNO2/c1-10-4-6-11(7-5-10)13(16)15(2)8-12(14)9-17-3/h4-7,12H,8-9H2,1-3H3
InChIKeyZZFPNRDUNJVXKL-UHFFFAOYSA-N
XLogP2.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-methoxypropyl)-N,4-dimethylbenzamide?
The IUPAC name of N-(2-bromo-3-methoxypropyl)-N,4-dimethylbenzamide (CID 80671004) is N-(2-bromo-3-methoxypropyl)-N,4-dimethylbenzamide.
What is the SMILES notation for N-(2-bromo-3-methoxypropyl)-N,4-dimethylbenzamide?
The canonical SMILES for N-(2-bromo-3-methoxypropyl)-N,4-dimethylbenzamide is COCC(Br)CN(C)C(=O)c1ccc(C)cc1.
What is the InChIKey of N-(2-bromo-3-methoxypropyl)-N,4-dimethylbenzamide?
The InChIKey is ZZFPNRDUNJVXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-10-4-6-11(7-5-10)13(16)15(2)8-12(14)9-17-3/h4-7,12H,8-9H2,1-3H3.
What are the key properties of N-(2-bromo-3-methoxypropyl)-N,4-dimethylbenzamide?
N-(2-bromo-3-methoxypropyl)-N,4-dimethylbenzamide has a molecular weight of 300.20 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-methoxypropyl)-N,4-dimethylbenzamide is sourced from PubChem (CID 80671004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).