3,3-dimethyl-9-[2-[[(1S)-1-(4-methylphenyl)propyl]amino]ethyl]-1,5-dioxaspiro[5.5]undecan-9-ol

C23H37NO3 — CID 67996043

IUPAC3,3-dimethyl-9-[2-[[(1S)-1-(4-methylphenyl)propyl]amino]ethyl]-1,5-dioxaspiro[5.5]undecan-9-ol
SMILESCC[C@H](NCCC1(O)CCC2(CC1)OCC(C)(C)CO2)c1ccc(C)cc1
InChIInChI=1S/C23H37NO3/c1-5-20(19-8-6-18(2)7-9-19)24-15-14-22(25)10-12-23(13-11-22)26-16-21(3,4)17-27-23/h6-9,20,24-25H,5,10-17H2,1-4H3/t20-/m0/s1
InChIKeyXQURDSFYUVQNQZ-FQEVSTJZSA-N
MW375.55 g/mol
LogP4.50
Rot. Bonds6

About 3,3-dimethyl-9-[2-[[(1S)-1-(4-methylphenyl)propyl]amino]ethyl]-1,5-dioxaspiro[5.5]undecan-9-ol

3,3-dimethyl-9-[2-[[(1S)-1-(4-methylphenyl)propyl]amino]ethyl]-1,5-dioxaspiro[5.5]undecan-9-ol (PubChem CID 67996043) has the molecular formula C23H37NO3 and a molecular weight of 375.55 g/mol. Its IUPAC name is 3,3-dimethyl-9-[2-[[(1S)-1-(4-methylphenyl)propyl]amino]ethyl]-1,5-dioxaspiro[5.5]undecan-9-ol.

Molecular Properties

Compound Name3,3-dimethyl-9-[2-[[(1S)-1-(4-methylphenyl)propyl]amino]ethyl]-1,5-dioxaspiro[5.5]undecan-9-ol
PubChem CID67996043
Molecular FormulaC23H37NO3
Molecular Weight375.55 g/mol
Exact Mass375.28
IUPAC Name3,3-dimethyl-9-[2-[[(1S)-1-(4-methylphenyl)propyl]amino]ethyl]-1,5-dioxaspiro[5.5]undecan-9-ol
SMILESCC[C@H](NCCC1(O)CCC2(CC1)OCC(C)(C)CO2)c1ccc(C)cc1
InChIInChI=1S/C23H37NO3/c1-5-20(19-8-6-18(2)7-9-19)24-15-14-22(25)10-12-23(13-11-22)26-16-21(3,4)17-27-23/h6-9,20,24-25H,5,10-17H2,1-4H3/t20-/m0/s1
InChIKeyXQURDSFYUVQNQZ-FQEVSTJZSA-N
XLogP4.50
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.55
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3,3-dimethyl-9-[2-[[(1S)-1-(4-methylphenyl)propyl]amino]ethyl]-1,5-dioxaspiro[5.5]undecan-9-ol with MolForge

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Related Compounds

9-[2-[1-(4-fluorophenyl)ethylamino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol
CID 77393922
2-[[(1R)-1-(4-methylphenyl)propyl]amino]ethanol
CID 29083030
8-[2-[1-(4-bromophenyl)ethylamino]ethyl]-1,4-dioxaspiro[4.5]decan-8-ol
CID 77394110
(2S)-1-[[(1R)-1-(4-methylphenyl)propyl]amino]propan-2-ol
CID 93081997
N-[1-(4-methylphenyl)propyl]octan-1-amine
CID 43225299
1-[1-(4-methylphenyl)propylamino]butan-2-ol
CID 115899605
1-(4-methylphenyl)-N-(2-methylsulfonylethyl)propan-1-amine
CID 60713855
N-[(1-cyclopropylcyclopropyl)methyl]-1-(4-methylphenyl)propan-1-amine
CID 114095475
4-[[1-(4-hydroxyphenyl)propylamino]methyl]oxan-4-ol
CID 81131200
N-(2-cyclohexyloxyethyl)-1-(4-methylphenyl)propan-1-amine
CID 63827808
1-[4-(2,5-dimethylphenyl)phenyl]-N-propylpropan-1-amine
CID 63424403
2-bromo-5-methyl-N-[1-(4-methylphenyl)propyl]aniline
CID 82761260

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-9-[2-[[(1S)-1-(4-methylphenyl)propyl]amino]ethyl]-1,5-dioxaspiro[5.5]undecan-9-ol?
The IUPAC name of 3,3-dimethyl-9-[2-[[(1S)-1-(4-methylphenyl)propyl]amino]ethyl]-1,5-dioxaspiro[5.5]undecan-9-ol (CID 67996043) is 3,3-dimethyl-9-[2-[[(1S)-1-(4-methylphenyl)propyl]amino]ethyl]-1,5-dioxaspiro[5.5]undecan-9-ol.
What is the SMILES notation for 3,3-dimethyl-9-[2-[[(1S)-1-(4-methylphenyl)propyl]amino]ethyl]-1,5-dioxaspiro[5.5]undecan-9-ol?
The canonical SMILES for 3,3-dimethyl-9-[2-[[(1S)-1-(4-methylphenyl)propyl]amino]ethyl]-1,5-dioxaspiro[5.5]undecan-9-ol is CC[C@H](NCCC1(O)CCC2(CC1)OCC(C)(C)CO2)c1ccc(C)cc1.
What is the InChIKey of 3,3-dimethyl-9-[2-[[(1S)-1-(4-methylphenyl)propyl]amino]ethyl]-1,5-dioxaspiro[5.5]undecan-9-ol?
The InChIKey is XQURDSFYUVQNQZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H37NO3/c1-5-20(19-8-6-18(2)7-9-19)24-15-14-22(25)10-12-23(13-11-22)26-16-21(3,4)17-27-23/h6-9,20,24-25H,5,10-17H2,1-4H3/t20-/m0/s1.
What are the key properties of 3,3-dimethyl-9-[2-[[(1S)-1-(4-methylphenyl)propyl]amino]ethyl]-1,5-dioxaspiro[5.5]undecan-9-ol?
3,3-dimethyl-9-[2-[[(1S)-1-(4-methylphenyl)propyl]amino]ethyl]-1,5-dioxaspiro[5.5]undecan-9-ol has a molecular weight of 375.55 g/mol, XLogP of 4.50, 6 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-[[(1S)-1-(4-methylphenyl)propyl]amino]ethyl]-1,5-dioxaspiro[5.5]undecan-9-ol is sourced from PubChem (CID 67996043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).