1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,6-dimethylphenoxy)azetidine

C20H23NO3 — CID 124843359

IUPAC1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,6-dimethylphenoxy)azetidine
SMILESCc1cccc(C)c1OC1CN(C[C@H]2COc3ccccc3O2)C1
InChIInChI=1S/C20H23NO3/c1-14-6-5-7-15(2)20(14)24-16-10-21(11-16)12-17-13-22-18-8-3-4-9-19(18)23-17/h3-9,16-17H,10-13H2,1-2H3/t17-/m0/s1
InChIKeyDOZONIMOYUKXMF-KRWDZBQOSA-N
MW325.41 g/mol
LogP3.21
Rot. Bonds4

About 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,6-dimethylphenoxy)azetidine

1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,6-dimethylphenoxy)azetidine (PubChem CID 124843359) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,6-dimethylphenoxy)azetidine.

Molecular Properties

Compound Name1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,6-dimethylphenoxy)azetidine
PubChem CID124843359
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,6-dimethylphenoxy)azetidine
SMILESCc1cccc(C)c1OC1CN(C[C@H]2COc3ccccc3O2)C1
InChIInChI=1S/C20H23NO3/c1-14-6-5-7-15(2)20(14)24-16-10-21(11-16)12-17-13-22-18-8-3-4-9-19(18)23-17/h3-9,16-17H,10-13H2,1-2H3/t17-/m0/s1
InChIKeyDOZONIMOYUKXMF-KRWDZBQOSA-N
XLogP3.21
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3-methoxyphenoxy)azetidine
CID 124755241
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-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylpiperazine
CID 104977057
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylpiperazine
CID 65448473
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-one
CID 13253821
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-ol
CID 60643705
(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
(6R)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-3-azabicyclo[4.2.0]octane
CID 142181955

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,6-dimethylphenoxy)azetidine?
The IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,6-dimethylphenoxy)azetidine (CID 124843359) is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,6-dimethylphenoxy)azetidine.
What is the SMILES notation for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,6-dimethylphenoxy)azetidine?
The canonical SMILES for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,6-dimethylphenoxy)azetidine is Cc1cccc(C)c1OC1CN(C[C@H]2COc3ccccc3O2)C1.
What is the InChIKey of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,6-dimethylphenoxy)azetidine?
The InChIKey is DOZONIMOYUKXMF-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23NO3/c1-14-6-5-7-15(2)20(14)24-16-10-21(11-16)12-17-13-22-18-8-3-4-9-19(18)23-17/h3-9,16-17H,10-13H2,1-2H3/t17-/m0/s1.
What are the key properties of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,6-dimethylphenoxy)azetidine?
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,6-dimethylphenoxy)azetidine has a molecular weight of 325.41 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,6-dimethylphenoxy)azetidine is sourced from PubChem (CID 124843359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).