N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-N-ethylethanamine

C14H21NO2 — CID 877165

IUPACN-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-N-ethylethanamine
SMILESCCN(CC)CC1OCc2ccccc2CO1
InChIInChI=1S/C14H21NO2/c1-3-15(4-2)9-14-16-10-12-7-5-6-8-13(12)11-17-14/h5-8,14H,3-4,9-11H2,1-2H3
InChIKeyQAYLNNLCPXKAGN-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.40
Rot. Bonds4

About N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-N-ethylethanamine

N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-N-ethylethanamine (PubChem CID 877165) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-N-ethylethanamine.

Molecular Properties

Compound NameN-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-N-ethylethanamine
PubChem CID877165
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC NameN-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-N-ethylethanamine
SMILESCCN(CC)CC1OCc2ccccc2CO1
InChIInChI=1S/C14H21NO2/c1-3-15(4-2)9-14-16-10-12-7-5-6-8-13(12)11-17-14/h5-8,14H,3-4,9-11H2,1-2H3
InChIKeyQAYLNNLCPXKAGN-UHFFFAOYSA-N
XLogP2.40
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-N-ethylethanamine?
The IUPAC name of N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-N-ethylethanamine (CID 877165) is N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-N-ethylethanamine.
What is the SMILES notation for N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-N-ethylethanamine?
The canonical SMILES for N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-N-ethylethanamine is CCN(CC)CC1OCc2ccccc2CO1.
What is the InChIKey of N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-N-ethylethanamine?
The InChIKey is QAYLNNLCPXKAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-15(4-2)9-14-16-10-12-7-5-6-8-13(12)11-17-14/h5-8,14H,3-4,9-11H2,1-2H3.
What are the key properties of N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-N-ethylethanamine?
N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-N-ethylethanamine has a molecular weight of 235.33 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-N-ethylethanamine is sourced from PubChem (CID 877165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).