N-(3-bromo-4-methoxybutyl)-3-(dimethylamino)benzamide

C14H21BrN2O2 — CID 106245278

IUPACN-(3-bromo-4-methoxybutyl)-3-(dimethylamino)benzamide
SMILESCOCC(Br)CCNC(=O)c1cccc(N(C)C)c1
InChIInChI=1S/C14H21BrN2O2/c1-17(2)13-6-4-5-11(9-13)14(18)16-8-7-12(15)10-19-3/h4-6,9,12H,7-8,10H2,1-3H3,(H,16,18)
InChIKeyNTGQOYXOKQINIL-UHFFFAOYSA-N
MW329.24 g/mol
LogP2.28
Rot. Bonds7

About N-(3-bromo-4-methoxybutyl)-3-(dimethylamino)benzamide

N-(3-bromo-4-methoxybutyl)-3-(dimethylamino)benzamide (PubChem CID 106245278) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is N-(3-bromo-4-methoxybutyl)-3-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-(3-bromo-4-methoxybutyl)-3-(dimethylamino)benzamide
PubChem CID106245278
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC NameN-(3-bromo-4-methoxybutyl)-3-(dimethylamino)benzamide
SMILESCOCC(Br)CCNC(=O)c1cccc(N(C)C)c1
InChIInChI=1S/C14H21BrN2O2/c1-17(2)13-6-4-5-11(9-13)14(18)16-8-7-12(15)10-19-3/h4-6,9,12H,7-8,10H2,1-3H3,(H,16,18)
InChIKeyNTGQOYXOKQINIL-UHFFFAOYSA-N
XLogP2.28
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromo-4-methoxybutyl)-3-methoxybenzamide
CID 114163322
N-(2-bromo-3-methoxypropyl)-3-(dimethylamino)-N-methylbenzamide
CID 80670757
3-(dimethylamino)-N-(3,3-diphenylpropyl)benzamide
CID 7892053
N-(3-bromo-4-methoxybutyl)-3-methoxy-4-methylbenzamide
CID 106245135
N-(3-bromo-4-methoxybutyl)pyridine-3-carboxamide
CID 106244946
3-[3-(dimethylamino)phenyl]-N-[(3R)-3-methoxybutyl]benzamide
CID 125163466
5-bromo-N-(3-bromo-4-methoxybutyl)thiophene-3-carboxamide
CID 106244834
N-(3-bromo-4-methoxybutyl)-2-methylpyridine-4-carboxamide
CID 106244762
N-(3-bromo-4-methoxybutyl)-2,6-difluorobenzamide
CID 106244803
3-(dimethylamino)-N-[3-[methyl(propan-2-yl)amino]propyl]benzamide
CID 47182779
N-(3-bromo-4-methoxybutyl)-3,4,5-trifluorobenzamide
CID 106244860
N-(3-bromo-4-methoxybutyl)pyrimidine-5-carboxamide
CID 106244827

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methoxybutyl)-3-(dimethylamino)benzamide?
The IUPAC name of N-(3-bromo-4-methoxybutyl)-3-(dimethylamino)benzamide (CID 106245278) is N-(3-bromo-4-methoxybutyl)-3-(dimethylamino)benzamide.
What is the SMILES notation for N-(3-bromo-4-methoxybutyl)-3-(dimethylamino)benzamide?
The canonical SMILES for N-(3-bromo-4-methoxybutyl)-3-(dimethylamino)benzamide is COCC(Br)CCNC(=O)c1cccc(N(C)C)c1.
What is the InChIKey of N-(3-bromo-4-methoxybutyl)-3-(dimethylamino)benzamide?
The InChIKey is NTGQOYXOKQINIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-17(2)13-6-4-5-11(9-13)14(18)16-8-7-12(15)10-19-3/h4-6,9,12H,7-8,10H2,1-3H3,(H,16,18).
What are the key properties of N-(3-bromo-4-methoxybutyl)-3-(dimethylamino)benzamide?
N-(3-bromo-4-methoxybutyl)-3-(dimethylamino)benzamide has a molecular weight of 329.24 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methoxybutyl)-3-(dimethylamino)benzamide is sourced from PubChem (CID 106245278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).