2-bromo-N-(3-methoxypropyl)-N,5-dimethylbenzamide

C13H18BrNO2 — CID 80992265

IUPAC2-bromo-N-(3-methoxypropyl)-N,5-dimethylbenzamide
SMILESCOCCCN(C)C(=O)c1cc(C)ccc1Br
InChIInChI=1S/C13H18BrNO2/c1-10-5-6-12(14)11(9-10)13(16)15(2)7-4-8-17-3/h5-6,9H,4,7-8H2,1-3H3
InChIKeyCWJNLOBVMDTEBC-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.87
Rot. Bonds5

About 2-bromo-N-(3-methoxypropyl)-N,5-dimethylbenzamide

2-bromo-N-(3-methoxypropyl)-N,5-dimethylbenzamide (PubChem CID 80992265) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 2-bromo-N-(3-methoxypropyl)-N,5-dimethylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(3-methoxypropyl)-N,5-dimethylbenzamide
PubChem CID80992265
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name2-bromo-N-(3-methoxypropyl)-N,5-dimethylbenzamide
SMILESCOCCCN(C)C(=O)c1cc(C)ccc1Br
InChIInChI=1S/C13H18BrNO2/c1-10-5-6-12(14)11(9-10)13(16)15(2)7-4-8-17-3/h5-6,9H,4,7-8H2,1-3H3
InChIKeyCWJNLOBVMDTEBC-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-N-(3-methoxypropyl)-N,5-dimethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-N-(2-bromoethyl)-N,5-dimethylbenzamide
CID 81117833
2-bromo-N,5-dimethyl-N-pent-4-enylbenzamide
CID 115702280
2-bromo-N-(2-cyanoethyl)-N,5-dimethylbenzamide
CID 80977004
4-bromo-2-methoxy-N-(3-methoxypropyl)-N-methylbenzamide
CID 78987861
2-bromo-N,5-dimethyl-N-(2-methylpropyl)benzamide
CID 80980455
N-(3-amino-4-methylpentyl)-2-bromo-N,5-dimethylbenzamide
CID 115317454
2-amino-N-(3-methoxypropyl)-N-methylbenzamide
CID 62983937
2-bromo-N,5-dimethyl-N-(2-methylprop-2-enyl)benzamide
CID 115968411
2-bromo-N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N,5-dimethylbenzamide
CID 100681249
2-bromo-N,N-bis(2-hydroxyethyl)-5-methylbenzamide
CID 81109663
2-hydroxy-N-(2-methoxyethyl)-N-(3-methoxypropyl)-5-methylbenzamide
CID 61073232
2-bromo-5-methoxy-N-methyl-N-(3-methylsulfanylpropyl)benzamide
CID 114217626

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-methoxypropyl)-N,5-dimethylbenzamide?
The IUPAC name of 2-bromo-N-(3-methoxypropyl)-N,5-dimethylbenzamide (CID 80992265) is 2-bromo-N-(3-methoxypropyl)-N,5-dimethylbenzamide.
What is the SMILES notation for 2-bromo-N-(3-methoxypropyl)-N,5-dimethylbenzamide?
The canonical SMILES for 2-bromo-N-(3-methoxypropyl)-N,5-dimethylbenzamide is COCCCN(C)C(=O)c1cc(C)ccc1Br.
What is the InChIKey of 2-bromo-N-(3-methoxypropyl)-N,5-dimethylbenzamide?
The InChIKey is CWJNLOBVMDTEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-10-5-6-12(14)11(9-10)13(16)15(2)7-4-8-17-3/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of 2-bromo-N-(3-methoxypropyl)-N,5-dimethylbenzamide?
2-bromo-N-(3-methoxypropyl)-N,5-dimethylbenzamide has a molecular weight of 300.20 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-methoxypropyl)-N,5-dimethylbenzamide is sourced from PubChem (CID 80992265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).