(1R,5S)-8-butyl-3-(1,4-diphenylbutoxy)-8-azabicyclo[3.2.1]octane

C27H37NO — CID 11452140

IUPAC(1R,5S)-8-butyl-3-(1,4-diphenylbutoxy)-8-azabicyclo[3.2.1]octane
SMILESCCCCN1[C@@H]2CC[C@H]1CC(OC(CCCc1ccccc1)c1ccccc1)C2
InChIInChI=1S/C27H37NO/c1-2-3-19-28-24-17-18-25(28)21-26(20-24)29-27(23-14-8-5-9-15-23)16-10-13-22-11-6-4-7-12-22/h4-9,11-12,14-15,24-27H,2-3,10,13,16-21H2,1H3/t24-,25+,26?,27?
InChIKeyPRTHCOUKNKWRQY-HTTSFZEZSA-N
MW391.60 g/mol
LogP6.56
Rot. Bonds10

About (1R,5S)-8-butyl-3-(1,4-diphenylbutoxy)-8-azabicyclo[3.2.1]octane

(1R,5S)-8-butyl-3-(1,4-diphenylbutoxy)-8-azabicyclo[3.2.1]octane (PubChem CID 11452140) has the molecular formula C27H37NO and a molecular weight of 391.60 g/mol. Its IUPAC name is (1R,5S)-8-butyl-3-(1,4-diphenylbutoxy)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-8-butyl-3-(1,4-diphenylbutoxy)-8-azabicyclo[3.2.1]octane
PubChem CID11452140
Molecular FormulaC27H37NO
Molecular Weight391.60 g/mol
Exact Mass391.29
IUPAC Name(1R,5S)-8-butyl-3-(1,4-diphenylbutoxy)-8-azabicyclo[3.2.1]octane
SMILESCCCCN1[C@@H]2CC[C@H]1CC(OC(CCCc1ccccc1)c1ccccc1)C2
InChIInChI=1S/C27H37NO/c1-2-3-19-28-24-17-18-25(28)21-26(20-24)29-27(23-14-8-5-9-15-23)16-10-13-22-11-6-4-7-12-22/h4-9,11-12,14-15,24-27H,2-3,10,13,16-21H2,1H3/t24-,25+,26?,27?
InChIKeyPRTHCOUKNKWRQY-HTTSFZEZSA-N
XLogP6.56
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.60
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,5S)-8-butyl-3-(1,4-diphenylbutoxy)-8-azabicyclo[3.2.1]octane with MolForge

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Related Compounds

(1S,5R)-3-(1-phenyldecoxy)-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane
CID 11222771
(1S,5R)-8-butyl-3-[(2-octylphenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane
CID 11248211
(1R,5S)-3-[bis(4-chlorophenyl)methoxy]-8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octane
CID 10576691
(1R,5S)-3-[cyclobutyl(phenyl)methoxy]-8-(3-methylbutyl)-8-azabicyclo[3.2.1]octane
CID 11244765
(1S,5R)-3-[(4-ethylphenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane
CID 10449632
N-methyl-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 62740307
1-phenyloctan-4-amine
CID 79413314
3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octane
CID 71089222
(1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-(2-phenylmethoxyethyl)-8-azabicyclo[3.2.1]octane
CID 11225047
8-(2-phenylethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 20524142
(1R,5S)-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octan-3-one
CID 11777243
1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxynonylbenzene
CID 101180269

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-butyl-3-(1,4-diphenylbutoxy)-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-8-butyl-3-(1,4-diphenylbutoxy)-8-azabicyclo[3.2.1]octane (CID 11452140) is (1R,5S)-8-butyl-3-(1,4-diphenylbutoxy)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-8-butyl-3-(1,4-diphenylbutoxy)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-8-butyl-3-(1,4-diphenylbutoxy)-8-azabicyclo[3.2.1]octane is CCCCN1[C@@H]2CC[C@H]1CC(OC(CCCc1ccccc1)c1ccccc1)C2.
What is the InChIKey of (1R,5S)-8-butyl-3-(1,4-diphenylbutoxy)-8-azabicyclo[3.2.1]octane?
The InChIKey is PRTHCOUKNKWRQY-HTTSFZEZSA-N. The full InChI is InChI=1S/C27H37NO/c1-2-3-19-28-24-17-18-25(28)21-26(20-24)29-27(23-14-8-5-9-15-23)16-10-13-22-11-6-4-7-12-22/h4-9,11-12,14-15,24-27H,2-3,10,13,16-21H2,1H3/t24-,25+,26?,27?.
What are the key properties of (1R,5S)-8-butyl-3-(1,4-diphenylbutoxy)-8-azabicyclo[3.2.1]octane?
(1R,5S)-8-butyl-3-(1,4-diphenylbutoxy)-8-azabicyclo[3.2.1]octane has a molecular weight of 391.60 g/mol, XLogP of 6.56, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-butyl-3-(1,4-diphenylbutoxy)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 11452140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).