3,3-dimethyl-9-[2-[1-(2-methylphenyl)ethylamino]ethyl]-1,5-dioxaspiro[5.5]undecan-9-ol

C22H35NO3 — CID 77393962

IUPAC3,3-dimethyl-9-[2-[1-(2-methylphenyl)ethylamino]ethyl]-1,5-dioxaspiro[5.5]undecan-9-ol
SMILESCc1ccccc1C(C)NCCC1(O)CCC2(CC1)OCC(C)(C)CO2
InChIInChI=1S/C22H35NO3/c1-17-7-5-6-8-19(17)18(2)23-14-13-21(24)9-11-22(12-10-21)25-15-20(3,4)16-26-22/h5-8,18,23-24H,9-16H2,1-4H3
InChIKeyYJZGGNDAUPRMLH-UHFFFAOYSA-N
MW361.53 g/mol
LogP4.11
Rot. Bonds5

About 3,3-dimethyl-9-[2-[1-(2-methylphenyl)ethylamino]ethyl]-1,5-dioxaspiro[5.5]undecan-9-ol

3,3-dimethyl-9-[2-[1-(2-methylphenyl)ethylamino]ethyl]-1,5-dioxaspiro[5.5]undecan-9-ol (PubChem CID 77393962) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is 3,3-dimethyl-9-[2-[1-(2-methylphenyl)ethylamino]ethyl]-1,5-dioxaspiro[5.5]undecan-9-ol.

Molecular Properties

Compound Name3,3-dimethyl-9-[2-[1-(2-methylphenyl)ethylamino]ethyl]-1,5-dioxaspiro[5.5]undecan-9-ol
PubChem CID77393962
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC Name3,3-dimethyl-9-[2-[1-(2-methylphenyl)ethylamino]ethyl]-1,5-dioxaspiro[5.5]undecan-9-ol
SMILESCc1ccccc1C(C)NCCC1(O)CCC2(CC1)OCC(C)(C)CO2
InChIInChI=1S/C22H35NO3/c1-17-7-5-6-8-19(17)18(2)23-14-13-21(24)9-11-22(12-10-21)25-15-20(3,4)16-26-22/h5-8,18,23-24H,9-16H2,1-4H3
InChIKeyYJZGGNDAUPRMLH-UHFFFAOYSA-N
XLogP4.11
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-9-[2-[1-(2-methylphenyl)ethylamino]ethyl]-1,5-dioxaspiro[5.5]undecan-9-ol?
The IUPAC name of 3,3-dimethyl-9-[2-[1-(2-methylphenyl)ethylamino]ethyl]-1,5-dioxaspiro[5.5]undecan-9-ol (CID 77393962) is 3,3-dimethyl-9-[2-[1-(2-methylphenyl)ethylamino]ethyl]-1,5-dioxaspiro[5.5]undecan-9-ol.
What is the SMILES notation for 3,3-dimethyl-9-[2-[1-(2-methylphenyl)ethylamino]ethyl]-1,5-dioxaspiro[5.5]undecan-9-ol?
The canonical SMILES for 3,3-dimethyl-9-[2-[1-(2-methylphenyl)ethylamino]ethyl]-1,5-dioxaspiro[5.5]undecan-9-ol is Cc1ccccc1C(C)NCCC1(O)CCC2(CC1)OCC(C)(C)CO2.
What is the InChIKey of 3,3-dimethyl-9-[2-[1-(2-methylphenyl)ethylamino]ethyl]-1,5-dioxaspiro[5.5]undecan-9-ol?
The InChIKey is YJZGGNDAUPRMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO3/c1-17-7-5-6-8-19(17)18(2)23-14-13-21(24)9-11-22(12-10-21)25-15-20(3,4)16-26-22/h5-8,18,23-24H,9-16H2,1-4H3.
What are the key properties of 3,3-dimethyl-9-[2-[1-(2-methylphenyl)ethylamino]ethyl]-1,5-dioxaspiro[5.5]undecan-9-ol?
3,3-dimethyl-9-[2-[1-(2-methylphenyl)ethylamino]ethyl]-1,5-dioxaspiro[5.5]undecan-9-ol has a molecular weight of 361.53 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-9-[2-[1-(2-methylphenyl)ethylamino]ethyl]-1,5-dioxaspiro[5.5]undecan-9-ol is sourced from PubChem (CID 77393962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).