5-bromo-N-[3-(cyclopropylamino)propyl]-2-iodobenzamide

C13H16BrIN2O — CID 114032603

IUPAC5-bromo-N-[3-(cyclopropylamino)propyl]-2-iodobenzamide
SMILESO=C(NCCCNC1CC1)c1cc(Br)ccc1I
InChIInChI=1S/C13H16BrIN2O/c14-9-2-5-12(15)11(8-9)13(18)17-7-1-6-16-10-3-4-10/h2,5,8,10,16H,1,3-4,6-7H2,(H,17,18)
InChIKeyXREFSPIHGOYFBR-UHFFFAOYSA-N
MW423.09 g/mol
LogP2.93
Rot. Bonds6

About 5-bromo-N-[3-(cyclopropylamino)propyl]-2-iodobenzamide

5-bromo-N-[3-(cyclopropylamino)propyl]-2-iodobenzamide (PubChem CID 114032603) has the molecular formula C13H16BrIN2O and a molecular weight of 423.09 g/mol. Its IUPAC name is 5-bromo-N-[3-(cyclopropylamino)propyl]-2-iodobenzamide.

Molecular Properties

Compound Name5-bromo-N-[3-(cyclopropylamino)propyl]-2-iodobenzamide
PubChem CID114032603
Molecular FormulaC13H16BrIN2O
Molecular Weight423.09 g/mol
Exact Mass421.95
IUPAC Name5-bromo-N-[3-(cyclopropylamino)propyl]-2-iodobenzamide
SMILESO=C(NCCCNC1CC1)c1cc(Br)ccc1I
InChIInChI=1S/C13H16BrIN2O/c14-9-2-5-12(15)11(8-9)13(18)17-7-1-6-16-10-3-4-10/h2,5,8,10,16H,1,3-4,6-7H2,(H,17,18)
InChIKeyXREFSPIHGOYFBR-UHFFFAOYSA-N
XLogP2.93
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.09
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-chloro-N-[3-(cyclopropylamino)propyl]benzamide
CID 43596539
4-bromo-N-[3-(cyclopropylamino)propyl]-2-sulfanylbenzamide
CID 107024007
N-[3-(cyclopropylamino)propyl]-2-iodobenzamide
CID 43596355
4-[(5-bromo-2-iodobenzoyl)amino]butanoic acid
CID 43239229
5-bromo-2-iodo-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 113219048
5-bromo-2-iodo-N-[2-(methylamino)ethyl]benzamide
CID 103806278
2-bromo-N-[3-(cyclopropylamino)propyl]-4-fluorobenzamide
CID 43596377
5-bromo-N-[3-(diethylamino)propyl]-2-iodobenzamide
CID 103600067
4-[(5-bromo-2-iodobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 60808546
5-bromo-N-ethyl-2-iodobenzamide
CID 47100033
3-bromo-N-[3-(cyclopropylamino)propyl]-5-fluorobenzamide
CID 43596337
5-bromo-2-iodo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzamide
CID 114033241

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-(cyclopropylamino)propyl]-2-iodobenzamide?
The IUPAC name of 5-bromo-N-[3-(cyclopropylamino)propyl]-2-iodobenzamide (CID 114032603) is 5-bromo-N-[3-(cyclopropylamino)propyl]-2-iodobenzamide.
What is the SMILES notation for 5-bromo-N-[3-(cyclopropylamino)propyl]-2-iodobenzamide?
The canonical SMILES for 5-bromo-N-[3-(cyclopropylamino)propyl]-2-iodobenzamide is O=C(NCCCNC1CC1)c1cc(Br)ccc1I.
What is the InChIKey of 5-bromo-N-[3-(cyclopropylamino)propyl]-2-iodobenzamide?
The InChIKey is XREFSPIHGOYFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrIN2O/c14-9-2-5-12(15)11(8-9)13(18)17-7-1-6-16-10-3-4-10/h2,5,8,10,16H,1,3-4,6-7H2,(H,17,18).
What are the key properties of 5-bromo-N-[3-(cyclopropylamino)propyl]-2-iodobenzamide?
5-bromo-N-[3-(cyclopropylamino)propyl]-2-iodobenzamide has a molecular weight of 423.09 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-(cyclopropylamino)propyl]-2-iodobenzamide is sourced from PubChem (CID 114032603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).