1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopentan-1-amine

C14H18BrNO2 — CID 117496953

IUPAC1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopentan-1-amine
SMILESNC1(c2cc3c(cc2Br)OCCCO3)CCCC1
InChIInChI=1S/C14H18BrNO2/c15-11-9-13-12(17-6-3-7-18-13)8-10(11)14(16)4-1-2-5-14/h8-9H,1-7,16H2
InChIKeyWITIYWLSTBVRJK-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.34
Rot. Bonds1

About 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopentan-1-amine

1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopentan-1-amine (PubChem CID 117496953) 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)cyclopentan-1-amine.

Molecular Properties

Compound Name1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopentan-1-amine
PubChem CID117496953
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopentan-1-amine
SMILESNC1(c2cc3c(cc2Br)OCCCO3)CCCC1
InChIInChI=1S/C14H18BrNO2/c15-11-9-13-12(17-6-3-7-18-13)8-10(11)14(16)4-1-2-5-14/h8-9H,1-7,16H2
InChIKeyWITIYWLSTBVRJK-UHFFFAOYSA-N
XLogP3.34
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopentan-1-amine
CID 117479966
1-(7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)cyclopropan-1-amine
CID 117494919
[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutyl]methanamine
CID 117496977
1-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanamine
CID 117497116
1-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopropan-1-amine
CID 84810040
1-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclohexan-1-amine
CID 117482710
1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclobutan-1-amine
CID 117381878
1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclohexan-1-amine
CID 117444632
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentan-1-amine
CID 117422887
1-[6-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclobutan-1-amine
CID 117417412
1-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopentan-1-amine
CID 117422901
1-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclopentan-1-amine
CID 117440829

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopentan-1-amine?
The IUPAC name of 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopentan-1-amine (CID 117496953) is 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopentan-1-amine.
What is the SMILES notation for 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopentan-1-amine?
The canonical SMILES for 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopentan-1-amine is NC1(c2cc3c(cc2Br)OCCCO3)CCCC1.
What is the InChIKey of 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopentan-1-amine?
The InChIKey is WITIYWLSTBVRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c15-11-9-13-12(17-6-3-7-18-13)8-10(11)14(16)4-1-2-5-14/h8-9H,1-7,16H2.
What are the key properties of 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopentan-1-amine?
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopentan-1-amine has a molecular weight of 312.21 g/mol, XLogP of 3.34, 1 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)cyclopentan-1-amine is sourced from PubChem (CID 117496953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).