5-bromo-2-chloro-N-[3-(dimethylamino)propyl]benzamide

C12H16BrClN2O — CID 2204423

IUPAC5-bromo-2-chloro-N-[3-(dimethylamino)propyl]benzamide
SMILESCN(C)CCCNC(=O)c1cc(Br)ccc1Cl
InChIInChI=1S/C12H16BrClN2O/c1-16(2)7-3-6-15-12(17)10-8-9(13)4-5-11(10)14/h4-5,8H,3,6-7H2,1-2H3,(H,15,17)
InChIKeyLYLBZUXYQJKPBC-UHFFFAOYSA-N
MW319.63 g/mol
LogP2.78
Rot. Bonds5

About 5-bromo-2-chloro-N-[3-(dimethylamino)propyl]benzamide

5-bromo-2-chloro-N-[3-(dimethylamino)propyl]benzamide (PubChem CID 2204423) has the molecular formula C12H16BrClN2O and a molecular weight of 319.63 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[3-(dimethylamino)propyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[3-(dimethylamino)propyl]benzamide
PubChem CID2204423
Molecular FormulaC12H16BrClN2O
Molecular Weight319.63 g/mol
Exact Mass318.01
IUPAC Name5-bromo-2-chloro-N-[3-(dimethylamino)propyl]benzamide
SMILESCN(C)CCCNC(=O)c1cc(Br)ccc1Cl
InChIInChI=1S/C12H16BrClN2O/c1-16(2)7-3-6-15-12(17)10-8-9(13)4-5-11(10)14/h4-5,8H,3,6-7H2,1-2H3,(H,15,17)
InChIKeyLYLBZUXYQJKPBC-UHFFFAOYSA-N
XLogP2.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.63
LogP ≤ 52.78
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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[3-(dimethylamino)propyl]benzamide?
The IUPAC name of 5-bromo-2-chloro-N-[3-(dimethylamino)propyl]benzamide (CID 2204423) is 5-bromo-2-chloro-N-[3-(dimethylamino)propyl]benzamide.
What is the SMILES notation for 5-bromo-2-chloro-N-[3-(dimethylamino)propyl]benzamide?
The canonical SMILES for 5-bromo-2-chloro-N-[3-(dimethylamino)propyl]benzamide is CN(C)CCCNC(=O)c1cc(Br)ccc1Cl.
What is the InChIKey of 5-bromo-2-chloro-N-[3-(dimethylamino)propyl]benzamide?
The InChIKey is LYLBZUXYQJKPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN2O/c1-16(2)7-3-6-15-12(17)10-8-9(13)4-5-11(10)14/h4-5,8H,3,6-7H2,1-2H3,(H,15,17).
What are the key properties of 5-bromo-2-chloro-N-[3-(dimethylamino)propyl]benzamide?
5-bromo-2-chloro-N-[3-(dimethylamino)propyl]benzamide has a molecular weight of 319.63 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[3-(dimethylamino)propyl]benzamide is sourced from PubChem (CID 2204423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).