(1R,3S)-2'-(dimethylamino)-1-methylspiro[2-benzofuran-3,1'-cyclohexane]-1-ol

C16H23NO2 — CID 22815717

IUPAC(1R,3S)-2'-(dimethylamino)-1-methylspiro[2-benzofuran-3,1'-cyclohexane]-1-ol
SMILESCN(C)C1CCCC[C@@]12O[C@@](C)(O)c1ccccc12
InChIInChI=1S/C16H23NO2/c1-15(18)12-8-4-5-9-13(12)16(19-15)11-7-6-10-14(16)17(2)3/h4-5,8-9,14,18H,6-7,10-11H2,1-3H3/t14?,15-,16+/m1/s1
InChIKeyYDUSXXIRCPDVJJ-JAIYHHTPSA-N
MW261.36 g/mol
LogP2.58
Rot. Bonds1

About (1R,3S)-2'-(dimethylamino)-1-methylspiro[2-benzofuran-3,1'-cyclohexane]-1-ol

(1R,3S)-2'-(dimethylamino)-1-methylspiro[2-benzofuran-3,1'-cyclohexane]-1-ol (PubChem CID 22815717) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is (1R,3S)-2'-(dimethylamino)-1-methylspiro[2-benzofuran-3,1'-cyclohexane]-1-ol.

Molecular Properties

Compound Name(1R,3S)-2'-(dimethylamino)-1-methylspiro[2-benzofuran-3,1'-cyclohexane]-1-ol
PubChem CID22815717
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name(1R,3S)-2'-(dimethylamino)-1-methylspiro[2-benzofuran-3,1'-cyclohexane]-1-ol
SMILESCN(C)C1CCCC[C@@]12O[C@@](C)(O)c1ccccc12
InChIInChI=1S/C16H23NO2/c1-15(18)12-8-4-5-9-13(12)16(19-15)11-7-6-10-14(16)17(2)3/h4-5,8-9,14,18H,6-7,10-11H2,1-3H3/t14?,15-,16+/m1/s1
InChIKeyYDUSXXIRCPDVJJ-JAIYHHTPSA-N
XLogP2.58
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-2'-(dimethylamino)-1-methylspiro[2-benzofuran-3,1'-cyclohexane]-1-ol?
The IUPAC name of (1R,3S)-2'-(dimethylamino)-1-methylspiro[2-benzofuran-3,1'-cyclohexane]-1-ol (CID 22815717) is (1R,3S)-2'-(dimethylamino)-1-methylspiro[2-benzofuran-3,1'-cyclohexane]-1-ol.
What is the SMILES notation for (1R,3S)-2'-(dimethylamino)-1-methylspiro[2-benzofuran-3,1'-cyclohexane]-1-ol?
The canonical SMILES for (1R,3S)-2'-(dimethylamino)-1-methylspiro[2-benzofuran-3,1'-cyclohexane]-1-ol is CN(C)C1CCCC[C@@]12O[C@@](C)(O)c1ccccc12.
What is the InChIKey of (1R,3S)-2'-(dimethylamino)-1-methylspiro[2-benzofuran-3,1'-cyclohexane]-1-ol?
The InChIKey is YDUSXXIRCPDVJJ-JAIYHHTPSA-N. The full InChI is InChI=1S/C16H23NO2/c1-15(18)12-8-4-5-9-13(12)16(19-15)11-7-6-10-14(16)17(2)3/h4-5,8-9,14,18H,6-7,10-11H2,1-3H3/t14?,15-,16+/m1/s1.
What are the key properties of (1R,3S)-2'-(dimethylamino)-1-methylspiro[2-benzofuran-3,1'-cyclohexane]-1-ol?
(1R,3S)-2'-(dimethylamino)-1-methylspiro[2-benzofuran-3,1'-cyclohexane]-1-ol has a molecular weight of 261.36 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-2'-(dimethylamino)-1-methylspiro[2-benzofuran-3,1'-cyclohexane]-1-ol is sourced from PubChem (CID 22815717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).