2,3-dihydro-1,4-benzodioxin-6-yl(5-oxaspiro[3.5]nonan-8-yl)methanamine

C17H23NO3 — CID 105010101

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl(5-oxaspiro[3.5]nonan-8-yl)methanamine
SMILESNC(c1ccc2c(c1)OCCO2)C1CCOC2(CCC2)C1
InChIInChI=1S/C17H23NO3/c18-16(13-4-7-21-17(11-13)5-1-6-17)12-2-3-14-15(10-12)20-9-8-19-14/h2-3,10,13,16H,1,4-9,11,18H2
InChIKeyUDOFZTZPKQFLSH-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.81
Rot. Bonds2

About 2,3-dihydro-1,4-benzodioxin-6-yl(5-oxaspiro[3.5]nonan-8-yl)methanamine

2,3-dihydro-1,4-benzodioxin-6-yl(5-oxaspiro[3.5]nonan-8-yl)methanamine (PubChem CID 105010101) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl(5-oxaspiro[3.5]nonan-8-yl)methanamine.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl(5-oxaspiro[3.5]nonan-8-yl)methanamine
PubChem CID105010101
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl(5-oxaspiro[3.5]nonan-8-yl)methanamine
SMILESNC(c1ccc2c(c1)OCCO2)C1CCOC2(CCC2)C1
InChIInChI=1S/C17H23NO3/c18-16(13-4-7-21-17(11-13)5-1-6-17)12-2-3-14-15(10-12)20-9-8-19-14/h2-3,10,13,16H,1,4-9,11,18H2
InChIKeyUDOFZTZPKQFLSH-UHFFFAOYSA-N
XLogP2.81
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3,4-dichlorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 81492336
(3,4-dimethoxyphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 79906909
(3-fluoro-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 79915576
(3-chloro-4-iodophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 103215917
(3-bromo-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 105010172
(3-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 79914518
cyclooctyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 65018205
5-oxaspiro[3.5]nonan-8-yl(pyridin-4-yl)methanamine
CID 79914138
(4-bromophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 79922225
(3-methoxy-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 105010165
(4-chloro-3-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
CID 107994506
(3-chloro-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
CID 105016187

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl(5-oxaspiro[3.5]nonan-8-yl)methanamine?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl(5-oxaspiro[3.5]nonan-8-yl)methanamine (CID 105010101) is 2,3-dihydro-1,4-benzodioxin-6-yl(5-oxaspiro[3.5]nonan-8-yl)methanamine.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl(5-oxaspiro[3.5]nonan-8-yl)methanamine?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl(5-oxaspiro[3.5]nonan-8-yl)methanamine is NC(c1ccc2c(c1)OCCO2)C1CCOC2(CCC2)C1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl(5-oxaspiro[3.5]nonan-8-yl)methanamine?
The InChIKey is UDOFZTZPKQFLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c18-16(13-4-7-21-17(11-13)5-1-6-17)12-2-3-14-15(10-12)20-9-8-19-14/h2-3,10,13,16H,1,4-9,11,18H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl(5-oxaspiro[3.5]nonan-8-yl)methanamine?
2,3-dihydro-1,4-benzodioxin-6-yl(5-oxaspiro[3.5]nonan-8-yl)methanamine has a molecular weight of 289.38 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl(5-oxaspiro[3.5]nonan-8-yl)methanamine is sourced from PubChem (CID 105010101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).