(1S,5R)-8-butyl-3-[(2-octylphenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane

C32H47NO — CID 11248211

IUPAC(1S,5R)-8-butyl-3-[(2-octylphenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane
SMILESCCCCCCCCc1ccccc1C(OC1C[C@H]2CC[C@@H](C1)N2CCCC)c1ccccc1
InChIInChI=1S/C32H47NO/c1-3-5-7-8-9-11-16-26-17-14-15-20-31(26)32(27-18-12-10-13-19-27)34-30-24-28-21-22-29(25-30)33(28)23-6-4-2/h10,12-15,17-20,28-30,32H,3-9,11,16,21-25H2,1-2H3/t28-,29+,30?,32?
InChIKeyFAOJRNDJFDFIQZ-NMYDZTIDSA-N
MW461.73 g/mol
LogP8.49
Rot. Bonds14

About (1S,5R)-8-butyl-3-[(2-octylphenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane

(1S,5R)-8-butyl-3-[(2-octylphenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane (PubChem CID 11248211) has the molecular formula C32H47NO and a molecular weight of 461.73 g/mol. Its IUPAC name is (1S,5R)-8-butyl-3-[(2-octylphenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-8-butyl-3-[(2-octylphenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane
PubChem CID11248211
Molecular FormulaC32H47NO
Molecular Weight461.73 g/mol
Exact Mass461.37
IUPAC Name(1S,5R)-8-butyl-3-[(2-octylphenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane
SMILESCCCCCCCCc1ccccc1C(OC1C[C@H]2CC[C@@H](C1)N2CCCC)c1ccccc1
InChIInChI=1S/C32H47NO/c1-3-5-7-8-9-11-16-26-17-14-15-20-31(26)32(27-18-12-10-13-19-27)34-30-24-28-21-22-29(25-30)33(28)23-6-4-2/h10,12-15,17-20,28-30,32H,3-9,11,16,21-25H2,1-2H3/t28-,29+,30?,32?
InChIKeyFAOJRNDJFDFIQZ-NMYDZTIDSA-N
XLogP8.49
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.73
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1R,5S)-8-butyl-3-(1,4-diphenylbutoxy)-8-azabicyclo[3.2.1]octane
CID 11452140
(1R,5S)-3-[(2-methylphenyl)-phenylmethoxy]-8-prop-2-enyl-8-azabicyclo[3.2.1]octane
CID 11210205
(1R,5S)-3-[bis(4-chlorophenyl)methoxy]-8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octane
CID 10576691
(1S,5R)-3-(1-phenyldecoxy)-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane
CID 11222771
1-pentadecyl-2-propan-2-ylbenzene;sulfane
CID 174904763
(1R,5R)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane;methanesulfonic acid
CID 8584
3-[bis(2-propoxyphenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane
CID 56692474
(3R)-1-butyl-3-[(R)-(4-chlorophenyl)-phenylmethoxy]pyrrolidine
CID 124526306
4-benzhydryloxy-1-ethyl-2,6-dimethylpiperidine
CID 154211162
(1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-(2-phenylmethoxyethyl)-8-azabicyclo[3.2.1]octane
CID 11225047
4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy-phenylmethyl]benzonitrile
CID 10336882
(1R,5S)-3-[cyclobutyl(phenyl)methoxy]-8-(3-methylbutyl)-8-azabicyclo[3.2.1]octane
CID 11244765

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-butyl-3-[(2-octylphenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-8-butyl-3-[(2-octylphenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane (CID 11248211) is (1S,5R)-8-butyl-3-[(2-octylphenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-8-butyl-3-[(2-octylphenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-8-butyl-3-[(2-octylphenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane is CCCCCCCCc1ccccc1C(OC1C[C@H]2CC[C@@H](C1)N2CCCC)c1ccccc1.
What is the InChIKey of (1S,5R)-8-butyl-3-[(2-octylphenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane?
The InChIKey is FAOJRNDJFDFIQZ-NMYDZTIDSA-N. The full InChI is InChI=1S/C32H47NO/c1-3-5-7-8-9-11-16-26-17-14-15-20-31(26)32(27-18-12-10-13-19-27)34-30-24-28-21-22-29(25-30)33(28)23-6-4-2/h10,12-15,17-20,28-30,32H,3-9,11,16,21-25H2,1-2H3/t28-,29+,30?,32?.
What are the key properties of (1S,5R)-8-butyl-3-[(2-octylphenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane?
(1S,5R)-8-butyl-3-[(2-octylphenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane has a molecular weight of 461.73 g/mol, XLogP of 8.49, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-butyl-3-[(2-octylphenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 11248211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).