1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-dimethylphenoxy)ethanamine

C18H21NO3 — CID 16787877

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-dimethylphenoxy)ethanamine
SMILESCc1ccc(C)c(OCC(N)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H21NO3/c1-12-3-4-13(2)17(9-12)22-11-15(19)14-5-6-16-18(10-14)21-8-7-20-16/h3-6,9-10,15H,7-8,11,19H2,1-2H3
InChIKeyZGHHGNLJAGKUAT-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.15
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-dimethylphenoxy)ethanamine

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-dimethylphenoxy)ethanamine (PubChem CID 16787877) 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-(2,5-dimethylphenoxy)ethanamine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-dimethylphenoxy)ethanamine
PubChem CID16787877
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-dimethylphenoxy)ethanamine
SMILESCc1ccc(C)c(OCC(N)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H21NO3/c1-12-3-4-13(2)17(9-12)22-11-15(19)14-5-6-16-18(10-14)21-8-7-20-16/h3-6,9-10,15H,7-8,11,19H2,1-2H3
InChIKeyZGHHGNLJAGKUAT-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3-dimethylphenoxy)ethanamine
CID 16786500
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethylphenoxy)ethanamine
CID 16787425
1-(1,3-benzodioxol-5-yl)-2-(2-methylphenoxy)ethanamine
CID 16789877
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethoxy)ethanamine
CID 43183932
2,3-dihydro-1,4-benzodioxin-6-yl-(3-methoxy-4-methylphenyl)methanamine
CID 43186694
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-methoxyethoxy)ethoxy]ethanamine
CID 104560709
1-(1,3-benzodioxol-5-yl)-2-(2,5-dimethylphenyl)ethanamine
CID 62539511
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-amine
CID 62790727
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2,5-dimethylphenoxy)propanamide
CID 7669743
1-(1,3-benzodioxol-5-yl)-2-(2-ethylphenoxy)ethanamine
CID 43364260
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methylbutoxy)ethanamine
CID 43183981
2,3-dihydro-1,4-benzodioxin-6-yl-(2-methoxy-5-methylphenyl)methanamine
CID 43626057

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-dimethylphenoxy)ethanamine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-dimethylphenoxy)ethanamine (CID 16787877) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-dimethylphenoxy)ethanamine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-dimethylphenoxy)ethanamine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-dimethylphenoxy)ethanamine is Cc1ccc(C)c(OCC(N)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-dimethylphenoxy)ethanamine?
The InChIKey is ZGHHGNLJAGKUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-12-3-4-13(2)17(9-12)22-11-15(19)14-5-6-16-18(10-14)21-8-7-20-16/h3-6,9-10,15H,7-8,11,19H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-dimethylphenoxy)ethanamine?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-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-(2,5-dimethylphenoxy)ethanamine is sourced from PubChem (CID 16787877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).