1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride

C14H20ClNO2 — CID 15559214

IUPAC1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
SMILESCl.c1ccc2c(c1)OC[C@H](CN1CCCCC1)O2
InChIInChI=1S/C14H19NO2.ClH/c1-4-8-15(9-5-1)10-12-11-16-13-6-2-3-7-14(13)17-12;/h2-3,6-7,12H,1,4-5,8-11H2;1H/t12-;/m0./s1
InChIKeyBITRJBQGQMGGQI-YDALLXLXSA-N
MW269.77 g/mol
LogP2.73
Rot. Bonds2

About 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride

1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride (PubChem CID 15559214) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride.

Molecular Properties

Compound Name1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
PubChem CID15559214
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
SMILESCl.c1ccc2c(c1)OC[C@H](CN1CCCCC1)O2
InChIInChI=1S/C14H19NO2.ClH/c1-4-8-15(9-5-1)10-12-11-16-13-6-2-3-7-14(13)17-12;/h2-3,6-7,12H,1,4-5,8-11H2;1H/t12-;/m0./s1
InChIKeyBITRJBQGQMGGQI-YDALLXLXSA-N
XLogP2.73
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 ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559215
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
CID 6040
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-propylpiperazine;dihydrochloride
CID 52997126
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-ol
CID 60643705
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-one
CID 13253821
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylpiperidine
CID 25174673
(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,N-dimethylpiperidin-3-amine
CID 159117101
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-fluorophenyl)-1,4-diazepane
CID 134708736
(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-fluorophenyl)piperidine
CID 25174350
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)azepan-2-imine
CID 67572582
(3aS,7aR)-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
CID 138621604
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]pyrrolidine-2,5-dione
CID 138621557

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride?
The IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride (CID 15559214) is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride.
What is the SMILES notation for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride?
The canonical SMILES for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride is Cl.c1ccc2c(c1)OC[C@H](CN1CCCCC1)O2.
What is the InChIKey of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride?
The InChIKey is BITRJBQGQMGGQI-YDALLXLXSA-N. The full InChI is InChI=1S/C14H19NO2.ClH/c1-4-8-15(9-5-1)10-12-11-16-13-6-2-3-7-14(13)17-12;/h2-3,6-7,12H,1,4-5,8-11H2;1H/t12-;/m0./s1.
What are the key properties of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride?
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride has a molecular weight of 269.77 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride is sourced from PubChem (CID 15559214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).