1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)azepan-2-imine

C15H20N2O2 — CID 67572582

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)azepan-2-imine
SMILES[H]/N=C1\CCCCCN1CC1COc2ccccc2O1
InChIInChI=1S/C15H20N2O2/c16-15-8-2-1-5-9-17(15)10-12-11-18-13-6-3-4-7-14(13)19-12/h3-4,6-7,12,16H,1-2,5,8-11H2/b16-15+
InChIKeyQYUGMWKTFYKDLP-FOCLMDBBSA-N
MW260.34 g/mol
LogP2.68
Rot. Bonds2

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)azepan-2-imine

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)azepan-2-imine (PubChem CID 67572582) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)azepan-2-imine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)azepan-2-imine
PubChem CID67572582
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)azepan-2-imine
SMILES[H]/N=C1\CCCCCN1CC1COc2ccccc2O1
InChIInChI=1S/C15H20N2O2/c16-15-8-2-1-5-9-17(15)10-12-11-18-13-6-3-4-7-14(13)19-12/h3-4,6-7,12,16H,1-2,5,8-11H2/b16-15+
InChIKeyQYUGMWKTFYKDLP-FOCLMDBBSA-N
XLogP2.68
TPSA45.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
CID 6040
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559215
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559214
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-one
CID 13253821
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione
CID 6933956
1-(2,3-dihydro-1,4-benzodioxin-3-yl)piperidine
CID 54425684
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-ol
CID 60643705
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylimidazolidine-2,4,5-trione
CID 9375612
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidin-2-yl]methanol
CID 79028441
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazole
CID 129497522
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylpiperidine
CID 25174673
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pyrrolidin-2-imine
CID 66409750

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)azepan-2-imine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)azepan-2-imine (CID 67572582) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)azepan-2-imine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)azepan-2-imine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)azepan-2-imine is [H]/N=C1\CCCCCN1CC1COc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)azepan-2-imine?
The InChIKey is QYUGMWKTFYKDLP-FOCLMDBBSA-N. The full InChI is InChI=1S/C15H20N2O2/c16-15-8-2-1-5-9-17(15)10-12-11-18-13-6-3-4-7-14(13)19-12/h3-4,6-7,12,16H,1-2,5,8-11H2/b16-15+.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)azepan-2-imine?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)azepan-2-imine has a molecular weight of 260.34 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)azepan-2-imine is sourced from PubChem (CID 67572582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).