2-amino-3-bromo-N-[4-(dimethylamino)butyl]benzamide

C13H20BrN3O — CID 110451091

IUPAC2-amino-3-bromo-N-[4-(dimethylamino)butyl]benzamide
SMILESCN(C)CCCCNC(=O)c1cccc(Br)c1N
InChIInChI=1S/C13H20BrN3O/c1-17(2)9-4-3-8-16-13(18)10-6-5-7-11(14)12(10)15/h5-7H,3-4,8-9,15H2,1-2H3,(H,16,18)
InChIKeyRSQLYJBRKYFQRU-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.10
Rot. Bonds6

About 2-amino-3-bromo-N-[4-(dimethylamino)butyl]benzamide

2-amino-3-bromo-N-[4-(dimethylamino)butyl]benzamide (PubChem CID 110451091) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 2-amino-3-bromo-N-[4-(dimethylamino)butyl]benzamide.

Molecular Properties

Compound Name2-amino-3-bromo-N-[4-(dimethylamino)butyl]benzamide
PubChem CID110451091
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name2-amino-3-bromo-N-[4-(dimethylamino)butyl]benzamide
SMILESCN(C)CCCCNC(=O)c1cccc(Br)c1N
InChIInChI=1S/C13H20BrN3O/c1-17(2)9-4-3-8-16-13(18)10-6-5-7-11(14)12(10)15/h5-7H,3-4,8-9,15H2,1-2H3,(H,16,18)
InChIKeyRSQLYJBRKYFQRU-UHFFFAOYSA-N
XLogP2.10
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide
CID 172646860
N-[3-(dimethylamino)propyl]-2-hydrazinylpyridine-3-carboxamide
CID 60920879
2,3-diamino-N-hexadecylbenzamide
CID 68850287
2-amino-3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]benzamide
CID 106033190
4-amino-3,5-dichloro-N-[4-(dimethylamino)butyl]benzamide
CID 82833147
2-benzoyl-N-[3-(dimethylamino)propyl]benzamide
CID 78793921
2-bromo-N-[3-(dimethylamino)propyl]furan-3-carboxamide
CID 106852493
N-[4-(dimethylamino)butyl]-1,2,3,4-tetrahydroquinoline-5-carboxamide
CID 62850086
3-bromo-N-butyl-2-fluorobenzamide
CID 106544046
3-bromo-2-chloro-N-hexylbenzamide
CID 103975214
9-amino-N-[2-(dimethylamino)ethyl]-5-fluoroacridine-4-carboxamide
CID 1818
3-amino-2-bromo-N-(5-hydroxypentyl)benzamide
CID 107316301

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-bromo-N-[4-(dimethylamino)butyl]benzamide?
The IUPAC name of 2-amino-3-bromo-N-[4-(dimethylamino)butyl]benzamide (CID 110451091) is 2-amino-3-bromo-N-[4-(dimethylamino)butyl]benzamide.
What is the SMILES notation for 2-amino-3-bromo-N-[4-(dimethylamino)butyl]benzamide?
The canonical SMILES for 2-amino-3-bromo-N-[4-(dimethylamino)butyl]benzamide is CN(C)CCCCNC(=O)c1cccc(Br)c1N.
What is the InChIKey of 2-amino-3-bromo-N-[4-(dimethylamino)butyl]benzamide?
The InChIKey is RSQLYJBRKYFQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-17(2)9-4-3-8-16-13(18)10-6-5-7-11(14)12(10)15/h5-7H,3-4,8-9,15H2,1-2H3,(H,16,18).
What are the key properties of 2-amino-3-bromo-N-[4-(dimethylamino)butyl]benzamide?
2-amino-3-bromo-N-[4-(dimethylamino)butyl]benzamide has a molecular weight of 314.23 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-bromo-N-[4-(dimethylamino)butyl]benzamide is sourced from PubChem (CID 110451091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).