1-(1,3-benzodioxol-5-ylmethyl)azepane

C14H19NO2 — CID 765340

IUPAC1-(1,3-benzodioxol-5-ylmethyl)azepane
SMILESc1cc2c(cc1CN1CCCCCC1)OCO2
InChIInChI=1S/C14H19NO2/c1-2-4-8-15(7-3-1)10-12-5-6-13-14(9-12)17-11-16-13/h5-6,9H,1-4,7-8,10-11H2
InChIKeyXEKFCYVTBHCIQD-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.79
Rot. Bonds2

About 1-(1,3-benzodioxol-5-ylmethyl)azepane

1-(1,3-benzodioxol-5-ylmethyl)azepane (PubChem CID 765340) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)azepane.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)azepane
PubChem CID765340
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)azepane
SMILESc1cc2c(cc1CN1CCCCCC1)OCO2
InChIInChI=1S/C14H19NO2/c1-2-4-8-15(7-3-1)10-12-5-6-13-14(9-12)17-11-16-13/h5-6,9H,1-4,7-8,10-11H2
InChIKeyXEKFCYVTBHCIQD-UHFFFAOYSA-N
XLogP2.79
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine
CID 12816916
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752
1-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methylsulfanyl]piperazine
CID 21019666
[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 883912
1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]azepane
CID 112863027
1-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carbaldehyde
CID 62655732
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-hydroxy-5-(piperidin-1-ylmethyl)pyran-2-one
CID 71708631
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopropyl]-piperidin-1-ylmethanone
CID 109132229
[3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]methanamine
CID 39147920
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propan-2-amine
CID 22689438
1-(1,3-benzodioxol-5-ylmethyl)-4-(thiophen-2-ylmethyl)piperazine
CID 2838574
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 17221250

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)azepane?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)azepane (CID 765340) is 1-(1,3-benzodioxol-5-ylmethyl)azepane.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)azepane?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)azepane is c1cc2c(cc1CN1CCCCCC1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)azepane?
The InChIKey is XEKFCYVTBHCIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-2-4-8-15(7-3-1)10-12-5-6-13-14(9-12)17-11-16-13/h5-6,9H,1-4,7-8,10-11H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)azepane?
1-(1,3-benzodioxol-5-ylmethyl)azepane has a molecular weight of 233.31 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)azepane is sourced from PubChem (CID 765340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).