2-(1,3-benzodioxol-5-yloxy)-1-(4-methoxyphenyl)ethanamine

C16H17NO4 — CID 43211655

IUPAC2-(1,3-benzodioxol-5-yloxy)-1-(4-methoxyphenyl)ethanamine
SMILESCOc1ccc(C(N)COc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H17NO4/c1-18-12-4-2-11(3-5-12)14(17)9-19-13-6-7-15-16(8-13)21-10-20-15/h2-8,14H,9-10,17H2,1H3
InChIKeyXPCVCJRNKSMSBN-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.50
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yloxy)-1-(4-methoxyphenyl)ethanamine

2-(1,3-benzodioxol-5-yloxy)-1-(4-methoxyphenyl)ethanamine (PubChem CID 43211655) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-1-(4-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-1-(4-methoxyphenyl)ethanamine
PubChem CID43211655
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-1-(4-methoxyphenyl)ethanamine
SMILESCOc1ccc(C(N)COc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H17NO4/c1-18-12-4-2-11(3-5-12)14(17)9-19-13-6-7-15-16(8-13)21-10-20-15/h2-8,14H,9-10,17H2,1H3
InChIKeyXPCVCJRNKSMSBN-UHFFFAOYSA-N
XLogP2.50
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yloxy)propan-2-amine
CID 21474843
(2S)-1-(1,3-benzodioxol-5-yloxy)-3-methylbutan-2-amine
CID 82080454
5-(2-methylpropoxy)-1,3-benzodioxole
CID 59144833
2-(3,4-dimethylphenoxy)-1-(4-methoxyphenyl)ethanamine
CID 16784581
2-(3,5-dimethylphenoxy)-1-(4-methoxyphenyl)ethanamine
CID 16793482
5-[3-(4-methoxyphenyl)sulfanylpropoxy]-1,3-benzodioxole
CID 60593329
(2R)-1-(1,3-benzodioxol-5-yloxy)butan-2-ol
CID 164702589
2-(1,3-benzodioxol-5-yloxy)-1-cyclopentylethanamine
CID 104748816
2-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]propan-1-amine
CID 105350223
1-(1,3-benzodioxol-5-yl)-2-(2-methylphenoxy)ethanamine
CID 16789877
3-(1,3-benzodioxol-5-yloxy)-2-methylpropanenitrile
CID 43174885
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethylphenoxy)ethanamine
CID 16787425

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-1-(4-methoxyphenyl)ethanamine?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-1-(4-methoxyphenyl)ethanamine (CID 43211655) is 2-(1,3-benzodioxol-5-yloxy)-1-(4-methoxyphenyl)ethanamine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-1-(4-methoxyphenyl)ethanamine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-1-(4-methoxyphenyl)ethanamine is COc1ccc(C(N)COc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-1-(4-methoxyphenyl)ethanamine?
The InChIKey is XPCVCJRNKSMSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-18-12-4-2-11(3-5-12)14(17)9-19-13-6-7-15-16(8-13)21-10-20-15/h2-8,14H,9-10,17H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-1-(4-methoxyphenyl)ethanamine?
2-(1,3-benzodioxol-5-yloxy)-1-(4-methoxyphenyl)ethanamine has a molecular weight of 287.32 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-1-(4-methoxyphenyl)ethanamine is sourced from PubChem (CID 43211655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).