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

C15H16BrNO3 — CID 43464699

IUPAC(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-methylfuran-3-yl)methanamine
SMILESCc1occc1C(N)c1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C15H16BrNO3/c1-9-10(3-6-18-9)15(17)11-7-13-14(8-12(11)16)20-5-2-4-19-13/h3,6-8,15H,2,4-5,17H2,1H3
InChIKeyPQDXWUQZTCHIMP-UHFFFAOYSA-N
MW338.20 g/mol
LogP3.56
Rot. Bonds2

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

(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-methylfuran-3-yl)methanamine (PubChem CID 43464699) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-methylfuran-3-yl)methanamine.

Molecular Properties

Compound Name(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-methylfuran-3-yl)methanamine
PubChem CID43464699
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Name(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-methylfuran-3-yl)methanamine
SMILESCc1occc1C(N)c1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C15H16BrNO3/c1-9-10(3-6-18-9)15(17)11-7-13-14(8-12(11)16)20-5-2-4-19-13/h3,6-8,15H,2,4-5,17H2,1H3
InChIKeyPQDXWUQZTCHIMP-UHFFFAOYSA-N
XLogP3.56
TPSA57.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl-(2-methylfuran-3-yl)methanamine
CID 43384340
7-bromo-8-[bromo-(3-methylfuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63441682
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-bromofuran-3-yl)methanol
CID 106855349
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylfuran-2-yl)methanol
CID 61087644
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-chlorofuran-2-yl)methanamine
CID 106684047
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)-(2,4-dibromophenyl)methanamine
CID 107950268
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methylfuran-3-yl)methanamine
CID 114819851
7-bromo-8-[bromo-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63441237
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butan-1-amine
CID 43152851
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(furan-2-yl)methanol
CID 61087648
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,2-dimethylcyclopropyl)methanamine
CID 107000925

Frequently Asked Questions

What is the IUPAC name of (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-methylfuran-3-yl)methanamine?
The IUPAC name of (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-methylfuran-3-yl)methanamine (CID 43464699) is (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-methylfuran-3-yl)methanamine.
What is the SMILES notation for (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-methylfuran-3-yl)methanamine?
The canonical SMILES for (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-methylfuran-3-yl)methanamine is Cc1occc1C(N)c1cc2c(cc1Br)OCCCO2.
What is the InChIKey of (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-methylfuran-3-yl)methanamine?
The InChIKey is PQDXWUQZTCHIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3/c1-9-10(3-6-18-9)15(17)11-7-13-14(8-12(11)16)20-5-2-4-19-13/h3,6-8,15H,2,4-5,17H2,1H3.
What are the key properties of (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-methylfuran-3-yl)methanamine?
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-methylfuran-3-yl)methanamine has a molecular weight of 338.20 g/mol, XLogP of 3.56, 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)-(2-methylfuran-3-yl)methanamine is sourced from PubChem (CID 43464699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).