(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,N-dimethylpiperidin-3-amine

C16H24N2O2 — CID 159117101

IUPAC(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,N-dimethylpiperidin-3-amine
SMILESCN(C)[C@H]1CCCN(C[C@H]2COc3ccccc3O2)C1
InChIInChI=1S/C16H24N2O2/c1-17(2)13-6-5-9-18(10-13)11-14-12-19-15-7-3-4-8-16(15)20-14/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyDAFKOOWBINVDTA-KBPBESRZSA-N
MW276.38 g/mol
LogP1.85
Rot. Bonds3

About (3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,N-dimethylpiperidin-3-amine

(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,N-dimethylpiperidin-3-amine (PubChem CID 159117101) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is (3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,N-dimethylpiperidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,N-dimethylpiperidin-3-amine
PubChem CID159117101
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,N-dimethylpiperidin-3-amine
SMILESCN(C)[C@H]1CCCN(C[C@H]2COc3ccccc3O2)C1
InChIInChI=1S/C16H24N2O2/c1-17(2)13-6-5-9-18(10-13)11-14-12-19-15-7-3-4-8-16(15)20-14/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyDAFKOOWBINVDTA-KBPBESRZSA-N
XLogP1.85
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylpiperidine
CID 25174673
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
(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-fluorophenyl)piperidine
CID 25174350
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]pyrrolidine-2,5-dione
CID 138621557
1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]pyrrolidine-2,5-dione
CID 138621554
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-4-methylimidazolidin-2-one
CID 138621618
3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-methylimidazolidine-2,4-dione
CID 138621671
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-5-methylpyrrolidin-2-one
CID 138621844
(3R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]piperidine
CID 25174512
(3S)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylpiperazine
CID 104977057

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,N-dimethylpiperidin-3-amine?
The IUPAC name of (3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,N-dimethylpiperidin-3-amine (CID 159117101) is (3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,N-dimethylpiperidin-3-amine.
What is the SMILES notation for (3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,N-dimethylpiperidin-3-amine?
The canonical SMILES for (3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,N-dimethylpiperidin-3-amine is CN(C)[C@H]1CCCN(C[C@H]2COc3ccccc3O2)C1.
What is the InChIKey of (3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,N-dimethylpiperidin-3-amine?
The InChIKey is DAFKOOWBINVDTA-KBPBESRZSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-17(2)13-6-5-9-18(10-13)11-14-12-19-15-7-3-4-8-16(15)20-14/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of (3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,N-dimethylpiperidin-3-amine?
(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,N-dimethylpiperidin-3-amine has a molecular weight of 276.38 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,N-dimethylpiperidin-3-amine is sourced from PubChem (CID 159117101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).