4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)but-3-en-1-amine

C13H17NO3 — CID 76997020

IUPAC4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)but-3-en-1-amine
SMILESCOc1cc(C=CCCN)cc2c1OCCO2
InChIInChI=1S/C13H17NO3/c1-15-11-8-10(4-2-3-5-14)9-12-13(11)17-7-6-16-12/h2,4,8-9H,3,5-7,14H2,1H3
InChIKeyQKLRVKUABJQMRW-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.83
Rot. Bonds4

About 4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)but-3-en-1-amine

4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)but-3-en-1-amine (PubChem CID 76997020) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)but-3-en-1-amine.

Molecular Properties

Compound Name4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)but-3-en-1-amine
PubChem CID76997020
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)but-3-en-1-amine
SMILESCOc1cc(C=CCCN)cc2c1OCCO2
InChIInChI=1S/C13H17NO3/c1-15-11-8-10(4-2-3-5-14)9-12-13(11)17-7-6-16-12/h2,4,8-9H,3,5-7,14H2,1H3
InChIKeyQKLRVKUABJQMRW-UHFFFAOYSA-N
XLogP1.83
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 ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-[(E)-but-1-enyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine
CID 142599018
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 4962069
2-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]guanidine
CID 9057956
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N,2-dimethylprop-2-en-1-amine
CID 79340671
(5-chloro-2-methoxyphenyl)methyl (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8992572
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylprop-2-enal
CID 79330785
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 8856897
4-(4-aminobut-1-enyl)-2-methoxybenzaldehyde
CID 170487189
4-(7-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine
CID 76996859
(E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-3-en-1-amine
CID 63967606
2-(4-ethoxyphenoxy)ethyl (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675251
(E)-3-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-en-1-amine
CID 117392263

Frequently Asked Questions

What is the IUPAC name of 4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)but-3-en-1-amine?
The IUPAC name of 4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)but-3-en-1-amine (CID 76997020) is 4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)but-3-en-1-amine.
What is the SMILES notation for 4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)but-3-en-1-amine?
The canonical SMILES for 4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)but-3-en-1-amine is COc1cc(C=CCCN)cc2c1OCCO2.
What is the InChIKey of 4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)but-3-en-1-amine?
The InChIKey is QKLRVKUABJQMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-15-11-8-10(4-2-3-5-14)9-12-13(11)17-7-6-16-12/h2,4,8-9H,3,5-7,14H2,1H3.
What are the key properties of 4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)but-3-en-1-amine?
4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)but-3-en-1-amine has a molecular weight of 235.28 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)but-3-en-1-amine is sourced from PubChem (CID 76997020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).