2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(2-methylpropoxy)phenyl]propan-1-amine

C21H27NO3 — CID 83973891

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(2-methylpropoxy)phenyl]propan-1-amine
SMILESCC(C)COc1ccc(CC(CN)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H27NO3/c1-15(2)14-25-19-6-3-16(4-7-19)11-18(13-22)17-5-8-20-21(12-17)24-10-9-23-20/h3-8,12,15,18H,9-11,13-14,22H2,1-2H3
InChIKeyOSRQFGQLHOEWCD-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.78
Rot. Bonds7

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(2-methylpropoxy)phenyl]propan-1-amine

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(2-methylpropoxy)phenyl]propan-1-amine (PubChem CID 83973891) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(2-methylpropoxy)phenyl]propan-1-amine.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(2-methylpropoxy)phenyl]propan-1-amine
PubChem CID83973891
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(2-methylpropoxy)phenyl]propan-1-amine
SMILESCC(C)COc1ccc(CC(CN)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H27NO3/c1-15(2)14-25-19-6-3-16(4-7-19)11-18(13-22)17-5-8-20-21(12-17)24-10-9-23-20/h3-8,12,15,18H,9-11,13-14,22H2,1-2H3
InChIKeyOSRQFGQLHOEWCD-UHFFFAOYSA-N
XLogP3.78
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propan-1-amine
CID 83973950
3-(4-tert-butylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 82140141
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dimethoxyphenyl)propan-1-amine
CID 82140667
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(2-methylpropoxy)phenyl]methyl]propanamide
CID 86885776
2-(2,3-dihydro-1,4-benzodioxin-6-yl)pentan-1-amine
CID 70125618
2-(2,4-dimethylphenyl)-3-[4-(2-methylpropoxy)phenyl]propan-1-amine
CID 83972858
5-(2-methylpropoxy)-1,3-benzodioxole
CID 59144833
2-(4-methoxyphenyl)-3-[3-(2-methylpropoxy)phenyl]propan-1-amine
CID 82160336
4-[3-amino-2-(1,3-benzodioxol-5-yl)propyl]-2-ethoxyphenol
CID 83973932
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propane-1,3-diamine
CID 83922116
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethylphenoxy)ethanamine
CID 16787425
1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-2-ol
CID 82080447

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(2-methylpropoxy)phenyl]propan-1-amine?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(2-methylpropoxy)phenyl]propan-1-amine (CID 83973891) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(2-methylpropoxy)phenyl]propan-1-amine.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(2-methylpropoxy)phenyl]propan-1-amine?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(2-methylpropoxy)phenyl]propan-1-amine is CC(C)COc1ccc(CC(CN)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(2-methylpropoxy)phenyl]propan-1-amine?
The InChIKey is OSRQFGQLHOEWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-15(2)14-25-19-6-3-16(4-7-19)11-18(13-22)17-5-8-20-21(12-17)24-10-9-23-20/h3-8,12,15,18H,9-11,13-14,22H2,1-2H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(2-methylpropoxy)phenyl]propan-1-amine?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(2-methylpropoxy)phenyl]propan-1-amine has a molecular weight of 341.45 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(2-methylpropoxy)phenyl]propan-1-amine is sourced from PubChem (CID 83973891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).