4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine

C13H18BrNO2 — CID 117483666

IUPAC4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine
SMILESNCCCCc1ccc2c(c1Br)OCCCO2
InChIInChI=1S/C13H18BrNO2/c14-12-10(4-1-2-7-15)5-6-11-13(12)17-9-3-8-16-11/h5-6H,1-4,7-9,15H2
InChIKeyAUSBIBFCKKVAJF-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.89
Rot. Bonds4

About 4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine

4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine (PubChem CID 117483666) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine.

Molecular Properties

Compound Name4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine
PubChem CID117483666
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine
SMILESNCCCCc1ccc2c(c1Br)OCCCO2
InChIInChI=1S/C13H18BrNO2/c14-12-10(4-1-2-7-15)5-6-11-13(12)17-9-3-8-16-11/h5-6H,1-4,7-9,15H2
InChIKeyAUSBIBFCKKVAJF-UHFFFAOYSA-N
XLogP2.89
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine
CID 117413721
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117356326
3-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 117434969
3-(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117343355
9-(4-aminobutyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde
CID 117376028
5-(4-aminobutyl)-1,3-benzodioxol-4-ol
CID 117298514
2-amino-1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 117460641
3-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine
CID 117483700
4-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]butan-1-amine
CID 117421949
4-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid
CID 117379156
4-(7-tert-butyl-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine
CID 70645558
4-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butan-1-amine
CID 117350963

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine?
The IUPAC name of 4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine (CID 117483666) is 4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine.
What is the SMILES notation for 4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine?
The canonical SMILES for 4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine is NCCCCc1ccc2c(c1Br)OCCCO2.
What is the InChIKey of 4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine?
The InChIKey is AUSBIBFCKKVAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c14-12-10(4-1-2-7-15)5-6-11-13(12)17-9-3-8-16-11/h5-6H,1-4,7-9,15H2.
What are the key properties of 4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine?
4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine has a molecular weight of 300.20 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine is sourced from PubChem (CID 117483666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).