2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-piperidin-1-ylethanamine

C16H23BrN2O2 — CID 43144020

IUPAC2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-piperidin-1-ylethanamine
SMILESNCC(c1cc(Br)c2c(c1)OCCCO2)N1CCCCC1
InChIInChI=1S/C16H23BrN2O2/c17-13-9-12(10-15-16(13)21-8-4-7-20-15)14(11-18)19-5-2-1-3-6-19/h9-10,14H,1-8,11,18H2
InChIKeyOZXAKZABLPNPJV-UHFFFAOYSA-N
MW355.28 g/mol
LogP3.10
Rot. Bonds3

About 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-piperidin-1-ylethanamine

2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-piperidin-1-ylethanamine (PubChem CID 43144020) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-piperidin-1-ylethanamine.

Molecular Properties

Compound Name2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-piperidin-1-ylethanamine
PubChem CID43144020
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-piperidin-1-ylethanamine
SMILESNCC(c1cc(Br)c2c(c1)OCCCO2)N1CCCCC1
InChIInChI=1S/C16H23BrN2O2/c17-13-9-12(10-15-16(13)21-8-4-7-20-15)14(11-18)19-5-2-1-3-6-19/h9-10,14H,1-8,11,18H2
InChIKeyOZXAKZABLPNPJV-UHFFFAOYSA-N
XLogP3.10
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-piperidin-1-ylethanamine?
The IUPAC name of 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-piperidin-1-ylethanamine (CID 43144020) is 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-piperidin-1-ylethanamine.
What is the SMILES notation for 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-piperidin-1-ylethanamine?
The canonical SMILES for 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-piperidin-1-ylethanamine is NCC(c1cc(Br)c2c(c1)OCCCO2)N1CCCCC1.
What is the InChIKey of 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-piperidin-1-ylethanamine?
The InChIKey is OZXAKZABLPNPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c17-13-9-12(10-15-16(13)21-8-4-7-20-15)14(11-18)19-5-2-1-3-6-19/h9-10,14H,1-8,11,18H2.
What are the key properties of 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-piperidin-1-ylethanamine?
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-piperidin-1-ylethanamine has a molecular weight of 355.28 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-piperidin-1-ylethanamine is sourced from PubChem (CID 43144020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).