1-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]cyclopropan-1-amine

C13H17NO3 — CID 117342410

IUPAC1-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]cyclopropan-1-amine
SMILESCOc1c(CC2(N)CC2)ccc2c1OCCO2
InChIInChI=1S/C13H17NO3/c1-15-11-9(8-13(14)4-5-13)2-3-10-12(11)17-7-6-16-10/h2-3H,4-8,14H2,1H3
InChIKeyBBKGAVZBMJKHFJ-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.50
Rot. Bonds3

About 1-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]cyclopropan-1-amine

1-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]cyclopropan-1-amine (PubChem CID 117342410) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 1-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]cyclopropan-1-amine.

Molecular Properties

Compound Name1-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]cyclopropan-1-amine
PubChem CID117342410
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name1-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]cyclopropan-1-amine
SMILESCOc1c(CC2(N)CC2)ccc2c1OCCO2
InChIInChI=1S/C13H17NO3/c1-15-11-9(8-13(14)4-5-13)2-3-10-12(11)17-7-6-16-10/h2-3H,4-8,14H2,1H3
InChIKeyBBKGAVZBMJKHFJ-UHFFFAOYSA-N
XLogP1.50
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]cyclopropan-1-amine
CID 117338688
1-[(4-methoxy-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-ol
CID 117317889
1-[(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]cyclopropan-1-amine
CID 117499282
1-[(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]cyclopropan-1-amine
CID 117408202
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 84700626
(4-methoxy-1,3-benzodioxol-5-yl)methanamine
CID 21294011
1-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentan-1-amine
CID 117412878
1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]cyclopropan-1-amine
CID 117312717
2-(4-methoxy-1,3-benzodioxol-5-yl)ethanamine
CID 11127161
1-[(2,3-dimethoxy-4-methylsulfanylphenyl)methyl]cyclopropan-1-amine
CID 117386726
1-[(3-chloro-2-methoxy-4-methylphenyl)methyl]cyclopropan-1-amine
CID 117324499
1-[(3-bromo-4-fluoro-2-methoxyphenyl)methyl]cyclopropan-1-amine
CID 117437511

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]cyclopropan-1-amine?
The IUPAC name of 1-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]cyclopropan-1-amine (CID 117342410) is 1-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]cyclopropan-1-amine.
What is the SMILES notation for 1-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]cyclopropan-1-amine?
The canonical SMILES for 1-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]cyclopropan-1-amine is COc1c(CC2(N)CC2)ccc2c1OCCO2.
What is the InChIKey of 1-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]cyclopropan-1-amine?
The InChIKey is BBKGAVZBMJKHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-15-11-9(8-13(14)4-5-13)2-3-10-12(11)17-7-6-16-10/h2-3H,4-8,14H2,1H3.
What are the key properties of 1-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]cyclopropan-1-amine?
1-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]cyclopropan-1-amine has a molecular weight of 235.28 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]cyclopropan-1-amine is sourced from PubChem (CID 117342410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).