[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutyl]methanamine

C14H18BrNO2 — CID 117496977

IUPAC[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutyl]methanamine
SMILESNCC1(c2cc3c(cc2Br)OCCCO3)CCC1
InChIInChI=1S/C14H18BrNO2/c15-11-8-13-12(17-5-2-6-18-13)7-10(11)14(9-16)3-1-4-14/h7-8H,1-6,9,16H2
InChIKeyJFQHEWLDZWAWNX-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.99
Rot. Bonds2

About [1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutyl]methanamine

[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutyl]methanamine (PubChem CID 117496977) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is [1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutyl]methanamine.

Molecular Properties

Compound Name[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutyl]methanamine
PubChem CID117496977
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutyl]methanamine
SMILESNCC1(c2cc3c(cc2Br)OCCCO3)CCC1
InChIInChI=1S/C14H18BrNO2/c15-11-8-13-12(17-5-2-6-18-13)7-10(11)14(9-16)3-1-4-14/h7-8H,1-6,9,16H2
InChIKeyJFQHEWLDZWAWNX-UHFFFAOYSA-N
XLogP2.99
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-[1-(aminomethyl)cyclobutyl]-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117342304
[1-[8-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]cyclobutyl]methanamine
CID 117448115
[1-(2-bromo-4,5-difluorophenyl)cyclobutyl]methanamine
CID 117441687
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopentan-1-amine
CID 117496953
[1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopentyl]methanamine
CID 117496246
[1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclobutyl]methanamine
CID 117412717
[1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutyl]methanamine
CID 117351900
[1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentyl]methanamine
CID 117485431
[1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanamine
CID 82493830
1-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanamine
CID 117497116
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopentan-1-amine
CID 117479966
[1-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclopentyl]methanamine
CID 117448091

Frequently Asked Questions

What is the IUPAC name of [1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutyl]methanamine?
The IUPAC name of [1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutyl]methanamine (CID 117496977) is [1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutyl]methanamine.
What is the SMILES notation for [1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutyl]methanamine?
The canonical SMILES for [1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutyl]methanamine is NCC1(c2cc3c(cc2Br)OCCCO3)CCC1.
What is the InChIKey of [1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutyl]methanamine?
The InChIKey is JFQHEWLDZWAWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c15-11-8-13-12(17-5-2-6-18-13)7-10(11)14(9-16)3-1-4-14/h7-8H,1-6,9,16H2.
What are the key properties of [1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutyl]methanamine?
[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutyl]methanamine has a molecular weight of 312.21 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutyl]methanamine is sourced from PubChem (CID 117496977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).