1-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)pyrrolidine;hydrochloride

C14H20ClNO2 — CID 45127898

IUPAC1-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)pyrrolidine;hydrochloride
SMILESCl.c1ccc2c(c1)COC(CN1CCCC1)OC2
InChIInChI=1S/C14H19NO2.ClH/c1-2-6-13-11-17-14(16-10-12(13)5-1)9-15-7-3-4-8-15;/h1-2,5-6,14H,3-4,7-11H2;1H
InChIKeyAAZIRBLLDRWEMG-UHFFFAOYSA-N
MW269.77 g/mol
LogP2.58
Rot. Bonds2

About 1-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)pyrrolidine;hydrochloride

1-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)pyrrolidine;hydrochloride (PubChem CID 45127898) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 1-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)pyrrolidine;hydrochloride.

Molecular Properties

Compound Name1-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)pyrrolidine;hydrochloride
PubChem CID45127898
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name1-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)pyrrolidine;hydrochloride
SMILESCl.c1ccc2c(c1)COC(CN1CCCC1)OC2
InChIInChI=1S/C14H19NO2.ClH/c1-2-6-13-11-17-14(16-10-12(13)5-1)9-15-7-3-4-8-15;/h1-2,5-6,14H,3-4,7-11H2;1H
InChIKeyAAZIRBLLDRWEMG-UHFFFAOYSA-N
XLogP2.58
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)pyrrolidine;hydrochloride?
The IUPAC name of 1-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)pyrrolidine;hydrochloride (CID 45127898) is 1-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)pyrrolidine;hydrochloride.
What is the SMILES notation for 1-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)pyrrolidine;hydrochloride?
The canonical SMILES for 1-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)pyrrolidine;hydrochloride is Cl.c1ccc2c(c1)COC(CN1CCCC1)OC2.
What is the InChIKey of 1-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)pyrrolidine;hydrochloride?
The InChIKey is AAZIRBLLDRWEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2.ClH/c1-2-6-13-11-17-14(16-10-12(13)5-1)9-15-7-3-4-8-15;/h1-2,5-6,14H,3-4,7-11H2;1H.
What are the key properties of 1-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)pyrrolidine;hydrochloride?
1-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)pyrrolidine;hydrochloride has a molecular weight of 269.77 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)pyrrolidine;hydrochloride is sourced from PubChem (CID 45127898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).