(E)-3-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-en-1-amine

C13H17NO3 — CID 117342264

IUPAC(E)-3-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-en-1-amine
SMILESCOCc1cc2c(cc1/C=C/CN)OCCO2
InChIInChI=1S/C13H17NO3/c1-15-9-11-8-13-12(16-5-6-17-13)7-10(11)3-2-4-14/h2-3,7-8H,4-6,9,14H2,1H3/b3-2+
InChIKeyXKZIHQDMPZCTBD-NSCUHMNNSA-N
MW235.28 g/mol
LogP1.58
Rot. Bonds4

About (E)-3-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-en-1-amine

(E)-3-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-en-1-amine (PubChem CID 117342264) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (E)-3-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-en-1-amine
PubChem CID117342264
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(E)-3-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-en-1-amine
SMILESCOCc1cc2c(cc1/C=C/CN)OCCO2
InChIInChI=1S/C13H17NO3/c1-15-9-11-8-13-12(16-5-6-17-13)7-10(11)3-2-4-14/h2-3,7-8H,4-6,9,14H2,1H3/b3-2+
InChIKeyXKZIHQDMPZCTBD-NSCUHMNNSA-N
XLogP1.58
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (E)-3-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-en-1-amine with MolForge

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Related Compounds

O-[[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]hydroxylamine
CID 117323149
(E)-3-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]prop-2-en-1-amine
CID 117298332
(E)-3-(7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-amine
CID 117371420
5-(methoxymethyl)-6-[(E)-2-nitroethenyl]-1,3-benzodioxole
CID 5470338
[1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclobutyl]methanamine
CID 117412717
1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclohexan-1-amine
CID 117444632
(E)-3-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-en-1-amine
CID 117392263
(E)-3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine
CID 117428270
(E)-3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-amine
CID 117298329
2-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanamine
CID 84703800
2-[1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclopropyl]acetic acid
CID 117445927
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine
CID 82050877

Frequently Asked Questions

What is the IUPAC name of (E)-3-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-en-1-amine?
The IUPAC name of (E)-3-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-en-1-amine (CID 117342264) is (E)-3-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-en-1-amine is COCc1cc2c(cc1/C=C/CN)OCCO2.
What is the InChIKey of (E)-3-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-en-1-amine?
The InChIKey is XKZIHQDMPZCTBD-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H17NO3/c1-15-9-11-8-13-12(16-5-6-17-13)7-10(11)3-2-4-14/h2-3,7-8H,4-6,9,14H2,1H3/b3-2+.
What are the key properties of (E)-3-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-en-1-amine?
(E)-3-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-en-1-amine has a molecular weight of 235.28 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-en-1-amine is sourced from PubChem (CID 117342264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).