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

C14H13Cl2NO3 — CID 106684046

IUPAC(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-chlorofuran-2-yl)methanamine
SMILESNC(c1ccc(Cl)o1)c1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C14H13Cl2NO3/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
InChIKeyDIWGXHQACACSSD-UHFFFAOYSA-N
MW314.17 g/mol
LogP3.80
Rot. Bonds2

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

(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-chlorofuran-2-yl)methanamine (PubChem CID 106684046) has the molecular formula C14H13Cl2NO3 and a molecular weight of 314.17 g/mol. Its IUPAC name is (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-chlorofuran-2-yl)methanamine.

Molecular Properties

Compound Name(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-chlorofuran-2-yl)methanamine
PubChem CID106684046
Molecular FormulaC14H13Cl2NO3
Molecular Weight314.17 g/mol
Exact Mass313.03
IUPAC Name(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-chlorofuran-2-yl)methanamine
SMILESNC(c1ccc(Cl)o1)c1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C14H13Cl2NO3/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
InChIKeyDIWGXHQACACSSD-UHFFFAOYSA-N
XLogP3.80
TPSA57.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-chlorofuran-2-yl)methanamine?
The IUPAC name of (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-chlorofuran-2-yl)methanamine (CID 106684046) is (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-chlorofuran-2-yl)methanamine.
What is the SMILES notation for (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-chlorofuran-2-yl)methanamine?
The canonical SMILES for (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-chlorofuran-2-yl)methanamine is NC(c1ccc(Cl)o1)c1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-chlorofuran-2-yl)methanamine?
The InChIKey is DIWGXHQACACSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO3/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-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-chlorofuran-2-yl)methanamine?
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-chlorofuran-2-yl)methanamine has a molecular weight of 314.17 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-chlorofuran-2-yl)methanamine is sourced from PubChem (CID 106684046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).