3-bromo-4-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide

C16H25BrN2O — CID 79465134

IUPAC3-bromo-4-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide
SMILESCc1ccc(C(=O)NCCCCN(C)C(C)C)cc1Br
InChIInChI=1S/C16H25BrN2O/c1-12(2)19(4)10-6-5-9-18-16(20)14-8-7-13(3)15(17)11-14/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,18,20)
InChIKeyXUBSWSTVDAJAOF-UHFFFAOYSA-N
MW341.29 g/mol
LogP3.61
Rot. Bonds7

About 3-bromo-4-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide

3-bromo-4-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide (PubChem CID 79465134) has the molecular formula C16H25BrN2O and a molecular weight of 341.29 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide
PubChem CID79465134
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC Name3-bromo-4-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide
SMILESCc1ccc(C(=O)NCCCCN(C)C(C)C)cc1Br
InChIInChI=1S/C16H25BrN2O/c1-12(2)19(4)10-6-5-9-18-16(20)14-8-7-13(3)15(17)11-14/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,18,20)
InChIKeyXUBSWSTVDAJAOF-UHFFFAOYSA-N
XLogP3.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-chloro-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide
CID 103841799
2-bromo-5-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide
CID 81002289
N-[4-[methyl(propan-2-yl)amino]butyl]-4-sulfanylbenzamide
CID 107027548
3-bromo-N-(5-hydroxypentyl)-4-methylbenzamide
CID 107317891
3-bromo-4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
CID 113244840
3-bromo-4-methyl-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 81476107
3-bromo-4-methyl-N-(3-methylsulfonylpropyl)benzamide
CID 79466574
3-bromo-4-methyl-N-(2-sulfamoylethyl)benzamide
CID 71982585
N-(4-amino-4-oxobutyl)-3-bromo-4-methylbenzamide
CID 79466852
6-bromo-N-[3-[methyl(propan-2-yl)amino]propyl]pyridine-3-carboxamide
CID 103719046
N-(3-aminobutyl)-3-bromo-4-methylbenzamide
CID 81476590
6-fluoro-N-[4-[methyl(propan-2-yl)amino]butyl]pyridine-3-carboxamide
CID 63979376

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide?
The IUPAC name of 3-bromo-4-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide (CID 79465134) is 3-bromo-4-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide.
What is the SMILES notation for 3-bromo-4-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide?
The canonical SMILES for 3-bromo-4-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide is Cc1ccc(C(=O)NCCCCN(C)C(C)C)cc1Br.
What is the InChIKey of 3-bromo-4-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide?
The InChIKey is XUBSWSTVDAJAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O/c1-12(2)19(4)10-6-5-9-18-16(20)14-8-7-13(3)15(17)11-14/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,18,20).
What are the key properties of 3-bromo-4-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide?
3-bromo-4-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide has a molecular weight of 341.29 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide is sourced from PubChem (CID 79465134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).