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

C14H13BrClNO3 — CID 106684047

IUPAC(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-chlorofuran-2-yl)methanamine
SMILESNC(c1ccc(Cl)o1)c1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C14H13BrClNO3/c15-9-7-12-11(18-4-1-5-19-12)6-8(9)14(17)10-2-3-13(16)20-10/h2-3,6-7,14H,1,4-5,17H2
InChIKeyBZFXHVSTPDLXBL-UHFFFAOYSA-N
MW358.62 g/mol
LogP3.90
Rot. Bonds2

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

(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-chlorofuran-2-yl)methanamine (PubChem CID 106684047) has the molecular formula C14H13BrClNO3 and a molecular weight of 358.62 g/mol. Its IUPAC name is (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-chlorofuran-2-yl)methanamine.

Molecular Properties

Compound Name(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-chlorofuran-2-yl)methanamine
PubChem CID106684047
Molecular FormulaC14H13BrClNO3
Molecular Weight358.62 g/mol
Exact Mass356.98
IUPAC Name(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-chlorofuran-2-yl)methanamine
SMILESNC(c1ccc(Cl)o1)c1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C14H13BrClNO3/c15-9-7-12-11(18-4-1-5-19-12)6-8(9)14(17)10-2-3-13(16)20-10/h2-3,6-7,14H,1,4-5,17H2
InChIKeyBZFXHVSTPDLXBL-UHFFFAOYSA-N
XLogP3.90
TPSA57.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.62
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-chlorofuran-2-yl)methanamine
CID 106684046
7-bromo-8-[bromo-(5-chlorofuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 106689094
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,4-dibromophenyl)methanamine
CID 107950268
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-methylfuran-3-yl)methanamine
CID 43464699
7-bromo-8-[(4-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433023
7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 84712960
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-4-fluorophenyl)methanamine
CID 82873587
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,2-dimethylcyclopropyl)methanamine
CID 107000925
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butan-1-amine
CID 43152851
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methylpentan-1-amine
CID 114874205
7-bromo-8-chloro-3,4-dihydro-2H-1,5-benzodioxepine
CID 43152834
7-bromo-8-(1-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433286

Frequently Asked Questions

What is the IUPAC name of (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-chlorofuran-2-yl)methanamine?
The IUPAC name of (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-chlorofuran-2-yl)methanamine (CID 106684047) is (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-chlorofuran-2-yl)methanamine.
What is the SMILES notation for (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-chlorofuran-2-yl)methanamine?
The canonical SMILES for (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-chlorofuran-2-yl)methanamine is NC(c1ccc(Cl)o1)c1cc2c(cc1Br)OCCCO2.
What is the InChIKey of (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-chlorofuran-2-yl)methanamine?
The InChIKey is BZFXHVSTPDLXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNO3/c15-9-7-12-11(18-4-1-5-19-12)6-8(9)14(17)10-2-3-13(16)20-10/h2-3,6-7,14H,1,4-5,17H2.
What are the key properties of (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-chlorofuran-2-yl)methanamine?
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-chlorofuran-2-yl)methanamine has a molecular weight of 358.62 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-chlorofuran-2-yl)methanamine is sourced from PubChem (CID 106684047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).