3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethanamine

C10H13NO2 — CID 2794995

IUPAC3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethanamine
SMILESNCc1cccc2c1OCCCO2
InChIInChI=1S/C10H13NO2/c11-7-8-3-1-4-9-10(8)13-6-2-5-12-9/h1,3-4H,2,5-7,11H2
InChIKeyZXJOKQNPRXXPJT-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.31
Rot. Bonds1

About 3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethanamine

3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethanamine (PubChem CID 2794995) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethanamine.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethanamine
PubChem CID2794995
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethanamine
SMILESNCc1cccc2c1OCCCO2
InChIInChI=1S/C10H13NO2/c11-7-8-3-1-4-9-10(8)13-6-2-5-12-9/h1,3-4H,2,5-7,11H2
InChIKeyZXJOKQNPRXXPJT-UHFFFAOYSA-N
XLogP1.31
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethanamine?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethanamine (CID 2794995) is 3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethanamine.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethanamine?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethanamine is NCc1cccc2c1OCCCO2.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethanamine?
The InChIKey is ZXJOKQNPRXXPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c11-7-8-3-1-4-9-10(8)13-6-2-5-12-9/h1,3-4H,2,5-7,11H2.
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethanamine?
3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethanamine has a molecular weight of 179.22 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethanamine is sourced from PubChem (CID 2794995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).