[1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]cyclobutyl]methanol

C15H20BrNO3 — CID 115733349

IUPAC[1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]cyclobutyl]methanol
SMILESOCC1(NCc2cc(Br)c3c(c2)OCCCO3)CCC1
InChIInChI=1S/C15H20BrNO3/c16-12-7-11(9-17-15(10-18)3-1-4-15)8-13-14(12)20-6-2-5-19-13/h7-8,17-18H,1-6,9-10H2
InChIKeyWWVUJJVYYFHGHG-UHFFFAOYSA-N
MW342.23 g/mol
LogP2.62
Rot. Bonds4

About [1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]cyclobutyl]methanol

[1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]cyclobutyl]methanol (PubChem CID 115733349) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is [1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]cyclobutyl]methanol.

Molecular Properties

Compound Name[1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]cyclobutyl]methanol
PubChem CID115733349
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name[1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]cyclobutyl]methanol
SMILESOCC1(NCc2cc(Br)c3c(c2)OCCCO3)CCC1
InChIInChI=1S/C15H20BrNO3/c16-12-7-11(9-17-15(10-18)3-1-4-15)8-13-14(12)20-6-2-5-19-13/h7-8,17-18H,1-6,9-10H2
InChIKeyWWVUJJVYYFHGHG-UHFFFAOYSA-N
XLogP2.62
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]cyclobutyl]methanol with MolForge

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Related Compounds

N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine
CID 43143973
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-phenylmethanamine
CID 43143987
3-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propanoic acid
CID 43326860
(2S)-1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propan-2-ol
CID 93081738
2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propan-1-ol
CID 43499454
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-cyclohexylmethanamine
CID 43371385
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 43143969
[1-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]cyclopropyl]methanol
CID 115763038
[1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclobutyl]methanol
CID 115733325
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115595693
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(5-chlorothiophen-2-yl)methanamine
CID 62047154
N-[2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]ethyl]acetamide
CID 43326850

Frequently Asked Questions

What is the IUPAC name of [1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]cyclobutyl]methanol?
The IUPAC name of [1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]cyclobutyl]methanol (CID 115733349) is [1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]cyclobutyl]methanol.
What is the SMILES notation for [1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]cyclobutyl]methanol?
The canonical SMILES for [1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]cyclobutyl]methanol is OCC1(NCc2cc(Br)c3c(c2)OCCCO3)CCC1.
What is the InChIKey of [1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]cyclobutyl]methanol?
The InChIKey is WWVUJJVYYFHGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c16-12-7-11(9-17-15(10-18)3-1-4-15)8-13-14(12)20-6-2-5-19-13/h7-8,17-18H,1-6,9-10H2.
What are the key properties of [1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]cyclobutyl]methanol?
[1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]cyclobutyl]methanol has a molecular weight of 342.23 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]cyclobutyl]methanol is sourced from PubChem (CID 115733349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).