1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3-dimethylphenoxy)ethanamine

C18H21NO3 — CID 16786500

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3-dimethylphenoxy)ethanamine
SMILESCc1cccc(OCC(N)c2ccc3c(c2)OCCO3)c1C
InChIInChI=1S/C18H21NO3/c1-12-4-3-5-16(13(12)2)22-11-15(19)14-6-7-17-18(10-14)21-9-8-20-17/h3-7,10,15H,8-9,11,19H2,1-2H3
InChIKeyLSAHYDQDSGBOEL-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.15
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3-dimethylphenoxy)ethanamine

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3-dimethylphenoxy)ethanamine (PubChem CID 16786500) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3-dimethylphenoxy)ethanamine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3-dimethylphenoxy)ethanamine
PubChem CID16786500
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3-dimethylphenoxy)ethanamine
SMILESCc1cccc(OCC(N)c2ccc3c(c2)OCCO3)c1C
InChIInChI=1S/C18H21NO3/c1-12-4-3-5-16(13(12)2)22-11-15(19)14-6-7-17-18(10-14)21-9-8-20-17/h3-7,10,15H,8-9,11,19H2,1-2H3
InChIKeyLSAHYDQDSGBOEL-UHFFFAOYSA-N
XLogP3.15
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(2-methylphenoxy)ethanamine
CID 16789877
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-dimethylphenoxy)ethanamine
CID 16787877
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethylphenoxy)ethanamine
CID 16787425
1-(1,3-benzodioxol-5-yl)-2-(2-ethylphenoxy)ethanamine
CID 43364260
7-[(2,3-dimethylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43259900
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethoxy)ethanamine
CID 43183932
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-methoxyethoxy)ethoxy]ethanamine
CID 104560709
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(2,3-dimethylphenoxy)propanamide
CID 55923384
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-amine
CID 62790727
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(2,3-dimethylphenoxy)propanamide
CID 55594384
6-[chloro-(2,3-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63434057
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluoro-2-methylphenyl)ethanamine
CID 105051021

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3-dimethylphenoxy)ethanamine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3-dimethylphenoxy)ethanamine (CID 16786500) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3-dimethylphenoxy)ethanamine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3-dimethylphenoxy)ethanamine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3-dimethylphenoxy)ethanamine is Cc1cccc(OCC(N)c2ccc3c(c2)OCCO3)c1C.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3-dimethylphenoxy)ethanamine?
The InChIKey is LSAHYDQDSGBOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-12-4-3-5-16(13(12)2)22-11-15(19)14-6-7-17-18(10-14)21-9-8-20-17/h3-7,10,15H,8-9,11,19H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3-dimethylphenoxy)ethanamine?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3-dimethylphenoxy)ethanamine has a molecular weight of 299.37 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3-dimethylphenoxy)ethanamine is sourced from PubChem (CID 16786500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).