6-[1-(1-aminoethyl)cyclopropyl]-2,3-dihydro-1,4-benzodioxin-5-ol

C13H17NO3 — CID 117342273

IUPAC6-[1-(1-aminoethyl)cyclopropyl]-2,3-dihydro-1,4-benzodioxin-5-ol
SMILESCC(N)C1(c2ccc3c(c2O)OCCO3)CC1
InChIInChI=1S/C13H17NO3/c1-8(14)13(4-5-13)9-2-3-10-12(11(9)15)17-7-6-16-10/h2-3,8,15H,4-7,14H2,1H3
InChIKeyLEIRUVIVVGCQFK-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.54
Rot. Bonds2

About 6-[1-(1-aminoethyl)cyclopropyl]-2,3-dihydro-1,4-benzodioxin-5-ol

6-[1-(1-aminoethyl)cyclopropyl]-2,3-dihydro-1,4-benzodioxin-5-ol (PubChem CID 117342273) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 6-[1-(1-aminoethyl)cyclopropyl]-2,3-dihydro-1,4-benzodioxin-5-ol.

Molecular Properties

Compound Name6-[1-(1-aminoethyl)cyclopropyl]-2,3-dihydro-1,4-benzodioxin-5-ol
PubChem CID117342273
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name6-[1-(1-aminoethyl)cyclopropyl]-2,3-dihydro-1,4-benzodioxin-5-ol
SMILESCC(N)C1(c2ccc3c(c2O)OCCO3)CC1
InChIInChI=1S/C13H17NO3/c1-8(14)13(4-5-13)9-2-3-10-12(11(9)15)17-7-6-16-10/h2-3,8,15H,4-7,14H2,1H3
InChIKeyLEIRUVIVVGCQFK-UHFFFAOYSA-N
XLogP1.54
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]ethanamine
CID 117480230
6-[1-(1-aminoethyl)cyclopropyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117376486
1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropyl]ethanamine
CID 117346753
6-[1-(aminomethyl)cyclopentyl]-2,3-dihydro-1,4-benzodioxin-5-ol
CID 117376467
7-(1-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol
CID 117298696
6-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-ol
CID 117319949
1-[1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropyl]ethanamine
CID 117422974
1-(5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropan-1-amine
CID 84796229
1-[1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]ethanamine
CID 117371392
6-[1-(1-aminoethyl)cyclopropyl]-3-chloro-2-methoxyphenol
CID 117356185
1-[1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopropyl]ethanamine
CID 117463445
2-amino-2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 117322810

Frequently Asked Questions

What is the IUPAC name of 6-[1-(1-aminoethyl)cyclopropyl]-2,3-dihydro-1,4-benzodioxin-5-ol?
The IUPAC name of 6-[1-(1-aminoethyl)cyclopropyl]-2,3-dihydro-1,4-benzodioxin-5-ol (CID 117342273) is 6-[1-(1-aminoethyl)cyclopropyl]-2,3-dihydro-1,4-benzodioxin-5-ol.
What is the SMILES notation for 6-[1-(1-aminoethyl)cyclopropyl]-2,3-dihydro-1,4-benzodioxin-5-ol?
The canonical SMILES for 6-[1-(1-aminoethyl)cyclopropyl]-2,3-dihydro-1,4-benzodioxin-5-ol is CC(N)C1(c2ccc3c(c2O)OCCO3)CC1.
What is the InChIKey of 6-[1-(1-aminoethyl)cyclopropyl]-2,3-dihydro-1,4-benzodioxin-5-ol?
The InChIKey is LEIRUVIVVGCQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-8(14)13(4-5-13)9-2-3-10-12(11(9)15)17-7-6-16-10/h2-3,8,15H,4-7,14H2,1H3.
What are the key properties of 6-[1-(1-aminoethyl)cyclopropyl]-2,3-dihydro-1,4-benzodioxin-5-ol?
6-[1-(1-aminoethyl)cyclopropyl]-2,3-dihydro-1,4-benzodioxin-5-ol has a molecular weight of 235.28 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(1-aminoethyl)cyclopropyl]-2,3-dihydro-1,4-benzodioxin-5-ol is sourced from PubChem (CID 117342273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).