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

C14H18BrNO2 — CID 117497116

IUPAC1-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanamine
SMILESCC(N)C1(c2cc3c(cc2Br)OCCCO3)CC1
InChIInChI=1S/C14H18BrNO2/c1-9(16)14(3-4-14)10-7-12-13(8-11(10)15)18-6-2-5-17-12/h7-9H,2-6,16H2,1H3
InChIKeyJKRJKRDTZQFJKT-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.99
Rot. Bonds2

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

1-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanamine (PubChem CID 117497116) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 1-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanamine.

Molecular Properties

Compound Name1-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanamine
PubChem CID117497116
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name1-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanamine
SMILESCC(N)C1(c2cc3c(cc2Br)OCCCO3)CC1
InChIInChI=1S/C14H18BrNO2/c1-9(16)14(3-4-14)10-7-12-13(8-11(10)15)18-6-2-5-17-12/h7-9H,2-6,16H2,1H3
InChIKeyJKRJKRDTZQFJKT-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

1-[1-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine
CID 117497114
1-[1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]ethanamine
CID 117371392
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopentan-1-amine
CID 117496953
1-[1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopropyl]ethanamine
CID 117463445
[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutyl]methanamine
CID 117496977
1-[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]ethanamine
CID 117480230
1-[1-(2-bromo-4-methylphenyl)cyclopropyl]ethanamine
CID 117388136
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopentan-1-amine
CID 117479966
1-[1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanamine
CID 117452423
7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 84712960
1-[1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropyl]ethanamine
CID 117422974
1-[1-(6-methylsulfonyl-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine
CID 117455503

Frequently Asked Questions

What is the IUPAC name of 1-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanamine?
The IUPAC name of 1-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanamine (CID 117497116) is 1-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanamine.
What is the SMILES notation for 1-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanamine?
The canonical SMILES for 1-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanamine is CC(N)C1(c2cc3c(cc2Br)OCCCO3)CC1.
What is the InChIKey of 1-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanamine?
The InChIKey is JKRJKRDTZQFJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-9(16)14(3-4-14)10-7-12-13(8-11(10)15)18-6-2-5-17-12/h7-9H,2-6,16H2,1H3.
What are the key properties of 1-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanamine?
1-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanamine 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-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanamine is sourced from PubChem (CID 117497116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).