3-[bis(2-propoxyphenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane

C27H37NO3 — CID 56692474

IUPAC3-[bis(2-propoxyphenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCCCOc1ccccc1C(OC1CC2CCC(C1)N2C)c1ccccc1OCCC
InChIInChI=1S/C27H37NO3/c1-4-16-29-25-12-8-6-10-23(25)27(24-11-7-9-13-26(24)30-17-5-2)31-22-18-20-14-15-21(19-22)28(20)3/h6-13,20-22,27H,4-5,14-19H2,1-3H3
InChIKeyJQAFVJHDQJYSII-UHFFFAOYSA-N
MW423.60 g/mol
LogP6.00
Rot. Bonds10

About 3-[bis(2-propoxyphenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane

3-[bis(2-propoxyphenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane (PubChem CID 56692474) has the molecular formula C27H37NO3 and a molecular weight of 423.60 g/mol. Its IUPAC name is 3-[bis(2-propoxyphenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[bis(2-propoxyphenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane
PubChem CID56692474
Molecular FormulaC27H37NO3
Molecular Weight423.60 g/mol
Exact Mass423.28
IUPAC Name3-[bis(2-propoxyphenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCCCOc1ccccc1C(OC1CC2CCC(C1)N2C)c1ccccc1OCCC
InChIInChI=1S/C27H37NO3/c1-4-16-29-25-12-8-6-10-23(25)27(24-11-7-9-13-26(24)30-17-5-2)31-22-18-20-14-15-21(19-22)28(20)3/h6-13,20-22,27H,4-5,14-19H2,1-3H3
InChIKeyJQAFVJHDQJYSII-UHFFFAOYSA-N
XLogP6.00
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[bis(2-propoxyphenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane with MolForge

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Related Compounds

(1S,5R)-3-[(4-ethylphenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane
CID 10449632
2-fluoro-2-(2-propoxyphenyl)ethanamine
CID 104663546
1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-propoxyphenyl)urea
CID 14763328
2-cyclopropyl-2-methoxy-1-(2-propoxyphenyl)ethanamine
CID 116721965
(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride
CID 24978533
1-(2-propoxyphenyl)heptan-1-ol
CID 113438141
N-[3-(2-propoxyphenyl)butan-2-yl]cyclopropanamine
CID 104662486
1-(2-propoxyphenyl)ethanol
CID 43503976
(1R)-2-methyl-1-(2-propoxyphenyl)propan-1-amine;hydrochloride
CID 175653806
(3-methylcyclohexyl)-(2-propoxyphenyl)methanol
CID 104658787
3-(4-ethylpiperazin-1-yl)-1-(2-propoxyphenyl)propan-1-ol
CID 82105545
(1R,5R)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane;methanesulfonic acid
CID 8584

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-propoxyphenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[bis(2-propoxyphenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane (CID 56692474) is 3-[bis(2-propoxyphenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[bis(2-propoxyphenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[bis(2-propoxyphenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane is CCCOc1ccccc1C(OC1CC2CCC(C1)N2C)c1ccccc1OCCC.
What is the InChIKey of 3-[bis(2-propoxyphenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane?
The InChIKey is JQAFVJHDQJYSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO3/c1-4-16-29-25-12-8-6-10-23(25)27(24-11-7-9-13-26(24)30-17-5-2)31-22-18-20-14-15-21(19-22)28(20)3/h6-13,20-22,27H,4-5,14-19H2,1-3H3.
What are the key properties of 3-[bis(2-propoxyphenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane?
3-[bis(2-propoxyphenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane has a molecular weight of 423.60 g/mol, XLogP of 6.00, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-propoxyphenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 56692474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).