3-[8-[cyclopropylmethyl(methyl)amino]-1,4-dioxaspiro[4.5]decan-8-yl]phenol

C19H27NO3 — CID 12681791

IUPAC3-[8-[cyclopropylmethyl(methyl)amino]-1,4-dioxaspiro[4.5]decan-8-yl]phenol
SMILESCN(CC1CC1)C1(c2cccc(O)c2)CCC2(CC1)OCCO2
InChIInChI=1S/C19H27NO3/c1-20(14-15-5-6-15)18(16-3-2-4-17(21)13-16)7-9-19(10-8-18)22-11-12-23-19/h2-4,13,15,21H,5-12,14H2,1H3
InChIKeyQWRKSBCBVZPRHF-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.25
Rot. Bonds4

About 3-[8-[cyclopropylmethyl(methyl)amino]-1,4-dioxaspiro[4.5]decan-8-yl]phenol

3-[8-[cyclopropylmethyl(methyl)amino]-1,4-dioxaspiro[4.5]decan-8-yl]phenol (PubChem CID 12681791) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 3-[8-[cyclopropylmethyl(methyl)amino]-1,4-dioxaspiro[4.5]decan-8-yl]phenol.

Molecular Properties

Compound Name3-[8-[cyclopropylmethyl(methyl)amino]-1,4-dioxaspiro[4.5]decan-8-yl]phenol
PubChem CID12681791
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name3-[8-[cyclopropylmethyl(methyl)amino]-1,4-dioxaspiro[4.5]decan-8-yl]phenol
SMILESCN(CC1CC1)C1(c2cccc(O)c2)CCC2(CC1)OCCO2
InChIInChI=1S/C19H27NO3/c1-20(14-15-5-6-15)18(16-3-2-4-17(21)13-16)7-9-19(10-8-18)22-11-12-23-19/h2-4,13,15,21H,5-12,14H2,1H3
InChIKeyQWRKSBCBVZPRHF-UHFFFAOYSA-N
XLogP3.25
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[cyclopropylmethyl(methyl)amino]-1,4-dioxaspiro[4.5]decan-8-yl]phenol?
The IUPAC name of 3-[8-[cyclopropylmethyl(methyl)amino]-1,4-dioxaspiro[4.5]decan-8-yl]phenol (CID 12681791) is 3-[8-[cyclopropylmethyl(methyl)amino]-1,4-dioxaspiro[4.5]decan-8-yl]phenol.
What is the SMILES notation for 3-[8-[cyclopropylmethyl(methyl)amino]-1,4-dioxaspiro[4.5]decan-8-yl]phenol?
The canonical SMILES for 3-[8-[cyclopropylmethyl(methyl)amino]-1,4-dioxaspiro[4.5]decan-8-yl]phenol is CN(CC1CC1)C1(c2cccc(O)c2)CCC2(CC1)OCCO2.
What is the InChIKey of 3-[8-[cyclopropylmethyl(methyl)amino]-1,4-dioxaspiro[4.5]decan-8-yl]phenol?
The InChIKey is QWRKSBCBVZPRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-20(14-15-5-6-15)18(16-3-2-4-17(21)13-16)7-9-19(10-8-18)22-11-12-23-19/h2-4,13,15,21H,5-12,14H2,1H3.
What are the key properties of 3-[8-[cyclopropylmethyl(methyl)amino]-1,4-dioxaspiro[4.5]decan-8-yl]phenol?
3-[8-[cyclopropylmethyl(methyl)amino]-1,4-dioxaspiro[4.5]decan-8-yl]phenol has a molecular weight of 317.43 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[cyclopropylmethyl(methyl)amino]-1,4-dioxaspiro[4.5]decan-8-yl]phenol is sourced from PubChem (CID 12681791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).