N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]but-3-en-1-amine

C12H14BrNO2 — CID 11369607

IUPACN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]but-3-en-1-amine
SMILESC=CCCNCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C12H14BrNO2/c1-2-3-4-14-7-9-5-11-12(6-10(9)13)16-8-15-11/h2,5-6,14H,1,3-4,7-8H2
InChIKeySKFSKKSNILWGIQ-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.84
Rot. Bonds5

About N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]but-3-en-1-amine

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]but-3-en-1-amine (PubChem CID 11369607) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]but-3-en-1-amine.

Molecular Properties

Compound NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]but-3-en-1-amine
PubChem CID11369607
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]but-3-en-1-amine
SMILESC=CCCNCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C12H14BrNO2/c1-2-3-4-14-7-9-5-11-12(6-10(9)13)16-8-15-11/h2,5-6,14H,1,3-4,7-8H2
InChIKeySKFSKKSNILWGIQ-UHFFFAOYSA-N
XLogP2.84
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]but-3-en-1-amine?
The IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]but-3-en-1-amine (CID 11369607) is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]but-3-en-1-amine.
What is the SMILES notation for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]but-3-en-1-amine?
The canonical SMILES for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]but-3-en-1-amine is C=CCCNCc1cc2c(cc1Br)OCO2.
What is the InChIKey of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]but-3-en-1-amine?
The InChIKey is SKFSKKSNILWGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-2-3-4-14-7-9-5-11-12(6-10(9)13)16-8-15-11/h2,5-6,14H,1,3-4,7-8H2.
What are the key properties of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]but-3-en-1-amine?
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]but-3-en-1-amine has a molecular weight of 284.15 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]but-3-en-1-amine is sourced from PubChem (CID 11369607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).