(3S)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylpiperazine

C14H20N2O2 — CID 104977057

IUPAC(3S)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylpiperazine
SMILESC[C@H]1CN(CC2COc3ccccc3O2)CCN1
InChIInChI=1S/C14H20N2O2/c1-11-8-16(7-6-15-11)9-12-10-17-13-4-2-3-5-14(13)18-12/h2-5,11-12,15H,6-10H2,1H3/t11-,12?/m0/s1
InChIKeyGKMLSWDXGCVXJX-PXYINDEMSA-N
MW248.33 g/mol
LogP1.12
Rot. Bonds2

About (3S)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylpiperazine

(3S)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylpiperazine (PubChem CID 104977057) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is (3S)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylpiperazine.

Molecular Properties

Compound Name(3S)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylpiperazine
PubChem CID104977057
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name(3S)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylpiperazine
SMILESC[C@H]1CN(CC2COc3ccccc3O2)CCN1
InChIInChI=1S/C14H20N2O2/c1-11-8-16(7-6-15-11)9-12-10-17-13-4-2-3-5-14(13)18-12/h2-5,11-12,15H,6-10H2,1H3/t11-,12?/m0/s1
InChIKeyGKMLSWDXGCVXJX-PXYINDEMSA-N
XLogP1.12
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylpiperazine
CID 65448473
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
CID 6040
(6R)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-3-azabicyclo[4.2.0]octane
CID 142181955
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-4-methylimidazolidin-2-one
CID 138621618
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
(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,N-dimethylpiperidin-3-amine
CID 159117101
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidin-3-yl]-N-methylmethanamine
CID 55170009
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-5-methylimidazolidin-2-one
CID 138622091
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-propylpiperazine;dihydrochloride
CID 52997126
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylpiperidine
CID 25174673
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-ol
CID 60643705

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylpiperazine?
The IUPAC name of (3S)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylpiperazine (CID 104977057) is (3S)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylpiperazine.
What is the SMILES notation for (3S)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylpiperazine?
The canonical SMILES for (3S)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylpiperazine is C[C@H]1CN(CC2COc3ccccc3O2)CCN1.
What is the InChIKey of (3S)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylpiperazine?
The InChIKey is GKMLSWDXGCVXJX-PXYINDEMSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-11-8-16(7-6-15-11)9-12-10-17-13-4-2-3-5-14(13)18-12/h2-5,11-12,15H,6-10H2,1H3/t11-,12?/m0/s1.
What are the key properties of (3S)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylpiperazine?
(3S)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylpiperazine has a molecular weight of 248.33 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylpiperazine is sourced from PubChem (CID 104977057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).