1-(1,3-benzodioxol-5-yl)-2-(2-methylphenoxy)ethanamine

C16H17NO3 — CID 16789877

IUPAC1-(1,3-benzodioxol-5-yl)-2-(2-methylphenoxy)ethanamine
SMILESCc1ccccc1OCC(N)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H17NO3/c1-11-4-2-3-5-14(11)18-9-13(17)12-6-7-15-16(8-12)20-10-19-15/h2-8,13H,9-10,17H2,1H3
InChIKeyXREHSJRLTVADRG-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.80
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-2-(2-methylphenoxy)ethanamine

1-(1,3-benzodioxol-5-yl)-2-(2-methylphenoxy)ethanamine (PubChem CID 16789877) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(2-methylphenoxy)ethanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(2-methylphenoxy)ethanamine
PubChem CID16789877
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(2-methylphenoxy)ethanamine
SMILESCc1ccccc1OCC(N)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H17NO3/c1-11-4-2-3-5-14(11)18-9-13(17)12-6-7-15-16(8-12)20-10-19-15/h2-8,13H,9-10,17H2,1H3
InChIKeyXREHSJRLTVADRG-UHFFFAOYSA-N
XLogP2.80
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(2-ethylphenoxy)ethanamine
CID 43364260
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-(2,5-dimethylphenoxy)ethanamine
CID 16787877
(1S)-2-(2-methylphenoxy)-1-phenylethanamine;hydrochloride
CID 164614673
1-(1,3-benzodioxol-5-yl)-2-(3-methylbutoxy)ethanamine
CID 43184014
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethylphenoxy)ethanamine
CID 16787425
1-(1,3-benzodioxol-5-yl)-2-(4-methylpentan-2-yloxy)ethanamine
CID 43184290
2-(1,3-benzodioxol-5-yloxy)-1-(4-methoxyphenyl)ethanamine
CID 43211655
(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 55278725
1-(1,3-benzodioxol-5-yl)-3-methylbutan-1-amine
CID 82048703
1-(1,3-benzodioxol-5-yl)-2-(2,5-dimethylphenyl)ethanamine
CID 62539511
1-(1,3-benzodioxol-5-yl)-2-cyclopentyloxyethanamine
CID 16796104

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(2-methylphenoxy)ethanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(2-methylphenoxy)ethanamine (CID 16789877) is 1-(1,3-benzodioxol-5-yl)-2-(2-methylphenoxy)ethanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(2-methylphenoxy)ethanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(2-methylphenoxy)ethanamine is Cc1ccccc1OCC(N)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(2-methylphenoxy)ethanamine?
The InChIKey is XREHSJRLTVADRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11-4-2-3-5-14(11)18-9-13(17)12-6-7-15-16(8-12)20-10-19-15/h2-8,13H,9-10,17H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(2-methylphenoxy)ethanamine?
1-(1,3-benzodioxol-5-yl)-2-(2-methylphenoxy)ethanamine has a molecular weight of 271.32 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(2-methylphenoxy)ethanamine is sourced from PubChem (CID 16789877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).