N-(4-bromopentyl)-1,3-benzodioxole-5-carboxamide

C13H16BrNO3 — CID 114147566

IUPACN-(4-bromopentyl)-1,3-benzodioxole-5-carboxamide
SMILESCC(Br)CCCNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H16BrNO3/c1-9(14)3-2-6-15-13(16)10-4-5-11-12(7-10)18-8-17-11/h4-5,7,9H,2-3,6,8H2,1H3,(H,15,16)
InChIKeyULPJGQCBJFAVPE-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.71
Rot. Bonds5

About N-(4-bromopentyl)-1,3-benzodioxole-5-carboxamide

N-(4-bromopentyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 114147566) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is N-(4-bromopentyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(4-bromopentyl)-1,3-benzodioxole-5-carboxamide
PubChem CID114147566
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC NameN-(4-bromopentyl)-1,3-benzodioxole-5-carboxamide
SMILESCC(Br)CCCNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H16BrNO3/c1-9(14)3-2-6-15-13(16)10-4-5-11-12(7-10)18-8-17-11/h4-5,7,9H,2-3,6,8H2,1H3,(H,15,16)
InChIKeyULPJGQCBJFAVPE-UHFFFAOYSA-N
XLogP2.71
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(dimethylamino)butyl]-1,3-benzodioxole-5-carboxamide
CID 110463600
N-[4-[[(E)-2-methylbut-2-enoyl]amino]butyl]-1,3-benzodioxole-5-carboxamide
CID 175600146
N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 892533
N-pent-4-ynyl-1,3-benzodioxole-5-carboxamide
CID 103708735
N-(3-sulfamoylpropyl)-1,3-benzodioxole-5-carboxamide
CID 47336935
2-amino-4-(1,3-benzodioxole-5-carbonylamino)butanoic acid
CID 70945719
N-(4-bromopentyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 106130885
N-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46651089
N-(3-amino-3-oxopropyl)-1,3-benzodioxole-5-carboxamide
CID 82083552
N-[2-(4-oxopentanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 108542975
N-(3-aminobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 63254083
N-(2-bromo-3-methoxypropyl)-1,3-benzodioxole-5-carboxamide
CID 114309908

Frequently Asked Questions

What is the IUPAC name of N-(4-bromopentyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(4-bromopentyl)-1,3-benzodioxole-5-carboxamide (CID 114147566) is N-(4-bromopentyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(4-bromopentyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(4-bromopentyl)-1,3-benzodioxole-5-carboxamide is CC(Br)CCCNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(4-bromopentyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is ULPJGQCBJFAVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-9(14)3-2-6-15-13(16)10-4-5-11-12(7-10)18-8-17-11/h4-5,7,9H,2-3,6,8H2,1H3,(H,15,16).
What are the key properties of N-(4-bromopentyl)-1,3-benzodioxole-5-carboxamide?
N-(4-bromopentyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 314.18 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromopentyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 114147566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).