7-[1-(aminomethyl)cyclobutyl]-2,3-dihydro-1,4-benzodioxin-6-ol

C13H17NO3 — CID 117342304

IUPAC7-[1-(aminomethyl)cyclobutyl]-2,3-dihydro-1,4-benzodioxin-6-ol
SMILESNCC1(c2cc3c(cc2O)OCCO3)CCC1
InChIInChI=1S/C13H17NO3/c14-8-13(2-1-3-13)9-6-11-12(7-10(9)15)17-5-4-16-11/h6-7,15H,1-5,8,14H2
InChIKeyCMGLLKUYKZGBGL-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.54
Rot. Bonds2

About 7-[1-(aminomethyl)cyclobutyl]-2,3-dihydro-1,4-benzodioxin-6-ol

7-[1-(aminomethyl)cyclobutyl]-2,3-dihydro-1,4-benzodioxin-6-ol (PubChem CID 117342304) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 7-[1-(aminomethyl)cyclobutyl]-2,3-dihydro-1,4-benzodioxin-6-ol.

Molecular Properties

Compound Name7-[1-(aminomethyl)cyclobutyl]-2,3-dihydro-1,4-benzodioxin-6-ol
PubChem CID117342304
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name7-[1-(aminomethyl)cyclobutyl]-2,3-dihydro-1,4-benzodioxin-6-ol
SMILESNCC1(c2cc3c(cc2O)OCCO3)CCC1
InChIInChI=1S/C13H17NO3/c14-8-13(2-1-3-13)9-6-11-12(7-10(9)15)17-5-4-16-11/h6-7,15H,1-5,8,14H2
InChIKeyCMGLLKUYKZGBGL-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

6-[1-(aminomethyl)cyclopropyl]-1,3-benzodioxol-5-ol
CID 117295658
[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutyl]methanamine
CID 117496977
[1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclobutyl]methanamine
CID 117412717
[1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentyl]methanamine
CID 117485431
7-[1-(aminomethyl)cyclopentyl]-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117456191
[1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanamine
CID 82493830
[1-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclopentyl]methanamine
CID 117448091
2-[1-(aminomethyl)cyclopentyl]-4,5-difluorophenol
CID 84791404
6-[1-(aminomethyl)cyclopentyl]-1,3-dihydro-2-benzofuran-5-ol
CID 117338492
[1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutyl]methanamine
CID 117351900
[1-[8-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]cyclobutyl]methanamine
CID 117448115
[1-[6-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclohexyl]methanamine
CID 117492418

Frequently Asked Questions

What is the IUPAC name of 7-[1-(aminomethyl)cyclobutyl]-2,3-dihydro-1,4-benzodioxin-6-ol?
The IUPAC name of 7-[1-(aminomethyl)cyclobutyl]-2,3-dihydro-1,4-benzodioxin-6-ol (CID 117342304) is 7-[1-(aminomethyl)cyclobutyl]-2,3-dihydro-1,4-benzodioxin-6-ol.
What is the SMILES notation for 7-[1-(aminomethyl)cyclobutyl]-2,3-dihydro-1,4-benzodioxin-6-ol?
The canonical SMILES for 7-[1-(aminomethyl)cyclobutyl]-2,3-dihydro-1,4-benzodioxin-6-ol is NCC1(c2cc3c(cc2O)OCCO3)CCC1.
What is the InChIKey of 7-[1-(aminomethyl)cyclobutyl]-2,3-dihydro-1,4-benzodioxin-6-ol?
The InChIKey is CMGLLKUYKZGBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c14-8-13(2-1-3-13)9-6-11-12(7-10(9)15)17-5-4-16-11/h6-7,15H,1-5,8,14H2.
What are the key properties of 7-[1-(aminomethyl)cyclobutyl]-2,3-dihydro-1,4-benzodioxin-6-ol?
7-[1-(aminomethyl)cyclobutyl]-2,3-dihydro-1,4-benzodioxin-6-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 7-[1-(aminomethyl)cyclobutyl]-2,3-dihydro-1,4-benzodioxin-6-ol is sourced from PubChem (CID 117342304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).