2-amino-1-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylethanol

C14H19NO3 — CID 117376316

IUPAC2-amino-1-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylethanol
SMILESNCC(O)c1ccc2c(c1)OC1(CCCCC1)O2
InChIInChI=1S/C14H19NO3/c15-9-11(16)10-4-5-12-13(8-10)18-14(17-12)6-2-1-3-7-14/h4-5,8,11,16H,1-3,6-7,9,15H2
InChIKeyHARXSQMSJFXBHI-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.11
Rot. Bonds2

About 2-amino-1-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylethanol

2-amino-1-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylethanol (PubChem CID 117376316) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-amino-1-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylethanol.

Molecular Properties

Compound Name2-amino-1-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylethanol
PubChem CID117376316
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-amino-1-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylethanol
SMILESNCC(O)c1ccc2c(c1)OC1(CCCCC1)O2
InChIInChI=1S/C14H19NO3/c15-9-11(16)10-4-5-12-13(8-10)18-14(17-12)6-2-1-3-7-14/h4-5,8,11,16H,1-3,6-7,9,15H2
InChIKeyHARXSQMSJFXBHI-UHFFFAOYSA-N
XLogP2.11
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanoic acid
CID 117412274
2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 60869534
(1R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 7300390
(1S)-2-amino-1-(1,3-benzodioxol-5-yl)ethanol
CID 6992913
2-amino-1-(2,2-dimethyl-4,5-dihydro-3H-1-benzoxepin-7-yl)ethanol
CID 117097087
(1S)-2-amino-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
CID 11615507
5-bromospiro[1,3-benzodioxole-2,1'-cyclohexane]
CID 15700682
2-amino-1-(3,4-dihydro-2H-chromen-6-yl)ethanol
CID 82241106
1-chloro-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propan-2-ol
CID 168641010
1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcyclopropan-1-amine
CID 84794385
2-amino-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)ethanol
CID 82241510
2-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpropan-2-ol
CID 117373853

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylethanol?
The IUPAC name of 2-amino-1-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylethanol (CID 117376316) is 2-amino-1-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylethanol.
What is the SMILES notation for 2-amino-1-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylethanol?
The canonical SMILES for 2-amino-1-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylethanol is NCC(O)c1ccc2c(c1)OC1(CCCCC1)O2.
What is the InChIKey of 2-amino-1-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylethanol?
The InChIKey is HARXSQMSJFXBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c15-9-11(16)10-4-5-12-13(8-10)18-14(17-12)6-2-1-3-7-14/h4-5,8,11,16H,1-3,6-7,9,15H2.
What are the key properties of 2-amino-1-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylethanol?
2-amino-1-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylethanol has a molecular weight of 249.31 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylethanol is sourced from PubChem (CID 117376316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).