2-bromo-N-[3-(cyclopropylamino)propyl]-4-fluorobenzamide

C13H16BrFN2O — CID 43596377

IUPAC2-bromo-N-[3-(cyclopropylamino)propyl]-4-fluorobenzamide
SMILESO=C(NCCCNC1CC1)c1ccc(F)cc1Br
InChIInChI=1S/C13H16BrFN2O/c14-12-8-9(15)2-5-11(12)13(18)17-7-1-6-16-10-3-4-10/h2,5,8,10,16H,1,3-4,6-7H2,(H,17,18)
InChIKeyIRMUGRCTUKPICD-UHFFFAOYSA-N
MW315.19 g/mol
LogP2.46
Rot. Bonds6

About 2-bromo-N-[3-(cyclopropylamino)propyl]-4-fluorobenzamide

2-bromo-N-[3-(cyclopropylamino)propyl]-4-fluorobenzamide (PubChem CID 43596377) has the molecular formula C13H16BrFN2O and a molecular weight of 315.19 g/mol. Its IUPAC name is 2-bromo-N-[3-(cyclopropylamino)propyl]-4-fluorobenzamide.

Molecular Properties

Compound Name2-bromo-N-[3-(cyclopropylamino)propyl]-4-fluorobenzamide
PubChem CID43596377
Molecular FormulaC13H16BrFN2O
Molecular Weight315.19 g/mol
Exact Mass314.04
IUPAC Name2-bromo-N-[3-(cyclopropylamino)propyl]-4-fluorobenzamide
SMILESO=C(NCCCNC1CC1)c1ccc(F)cc1Br
InChIInChI=1S/C13H16BrFN2O/c14-12-8-9(15)2-5-11(12)13(18)17-7-1-6-16-10-3-4-10/h2,5,8,10,16H,1,3-4,6-7H2,(H,17,18)
InChIKeyIRMUGRCTUKPICD-UHFFFAOYSA-N
XLogP2.46
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(4-bromobutyl)-4-fluorobenzamide
CID 106845591
3-bromo-N-[3-(cyclopropylamino)propyl]-5-fluorobenzamide
CID 43596337
2-bromo-4-fluoro-N-(4,4,4-trifluorobutyl)benzamide
CID 79039788
2-bromo-4-fluoro-N-[3-(2-methoxyethoxy)propyl]benzamide
CID 60668712
4-bromo-N-[3-(cyclopropylamino)propyl]-2-sulfanylbenzamide
CID 107024007
2-bromo-4-fluoro-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 60668704
5-bromo-2-chloro-N-[3-(cyclopropylamino)propyl]benzamide
CID 43596539
2-bromo-N-cyclopentyl-4-fluorobenzamide
CID 9209126
5-bromo-N-[3-(cyclopropylamino)propyl]-2-iodobenzamide
CID 114032603
2-bromo-N-cyclooctyl-4-fluorobenzamide
CID 24693747
2-bromo-4-fluoro-N-(3-methylbutyl)benzamide
CID 24700389
2-bromo-N-(3,3-dimethylbutyl)-4-fluorobenzamide
CID 115580238

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-(cyclopropylamino)propyl]-4-fluorobenzamide?
The IUPAC name of 2-bromo-N-[3-(cyclopropylamino)propyl]-4-fluorobenzamide (CID 43596377) is 2-bromo-N-[3-(cyclopropylamino)propyl]-4-fluorobenzamide.
What is the SMILES notation for 2-bromo-N-[3-(cyclopropylamino)propyl]-4-fluorobenzamide?
The canonical SMILES for 2-bromo-N-[3-(cyclopropylamino)propyl]-4-fluorobenzamide is O=C(NCCCNC1CC1)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-N-[3-(cyclopropylamino)propyl]-4-fluorobenzamide?
The InChIKey is IRMUGRCTUKPICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O/c14-12-8-9(15)2-5-11(12)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 2-bromo-N-[3-(cyclopropylamino)propyl]-4-fluorobenzamide?
2-bromo-N-[3-(cyclopropylamino)propyl]-4-fluorobenzamide has a molecular weight of 315.19 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-(cyclopropylamino)propyl]-4-fluorobenzamide is sourced from PubChem (CID 43596377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).