(1R,2S,3S,5S)-2-butyl-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane

C18H26ClN — CID 10085686

IUPAC(1R,2S,3S,5S)-2-butyl-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCCCC[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C18H26ClN/c1-3-4-5-16-17(13-6-8-14(19)9-7-13)12-15-10-11-18(16)20(15)2/h6-9,15-18H,3-5,10-12H2,1-2H3/t15-,16-,17+,18+/m0/s1
InChIKeyMYPAVDHBHPXWIV-WNRNVDISSA-N
MW291.87 g/mol
LogP5.10
Rot. Bonds4

About (1R,2S,3S,5S)-2-butyl-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane

(1R,2S,3S,5S)-2-butyl-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane (PubChem CID 10085686) has the molecular formula C18H26ClN and a molecular weight of 291.87 g/mol. Its IUPAC name is (1R,2S,3S,5S)-2-butyl-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,2S,3S,5S)-2-butyl-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane
PubChem CID10085686
Molecular FormulaC18H26ClN
Molecular Weight291.87 g/mol
Exact Mass291.18
IUPAC Name(1R,2S,3S,5S)-2-butyl-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCCCC[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C18H26ClN/c1-3-4-5-16-17(13-6-8-14(19)9-7-13)12-15-10-11-18(16)20(15)2/h6-9,15-18H,3-5,10-12H2,1-2H3/t15-,16-,17+,18+/m0/s1
InChIKeyMYPAVDHBHPXWIV-WNRNVDISSA-N
XLogP5.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.87
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1R,2S,3S,5S)-2-butyl-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane with MolForge

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Related Compounds

(1R,2R,3S,5S)-8-methyl-3-(4-methylphenyl)-2-propyl-8-azabicyclo[3.2.1]octane
CID 101073081
(1R,2S,3S,5S)-8-methyl-3-phenyl-2-propyl-8-azabicyclo[3.2.1]octane
CID 11776555
[(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl acetate
CID 71093939
[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl methyl carbonate
CID 59919556
(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbaldehyde
CID 10015643
(1R,2R,3S,5S)-2-[(E)-2-chloroethenyl]-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane
CID 10040194
(1R,2R,3S)-3-(3,4-dichlorophenyl)-2-(2-methoxyethyl)-8-methyl-8-azabicyclo[3.2.1]octane
CID 70249510
[8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]methanamine
CID 10131071
5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-ethyl-1,2-oxazole
CID 59037557
methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 644015
(1S,2R,3R,5R)-3-(4-chlorophenyl)-2-[(R)-cyclopropyl(methoxy)methyl]-8-methyl-8-azabicyclo[3.2.1]octane
CID 91268065
2-(6-chloro-3-pyridinyl)-7-methyl-7-azabicyclo[2.2.1]heptane
CID 11601009

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,5S)-2-butyl-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,2S,3S,5S)-2-butyl-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane (CID 10085686) is (1R,2S,3S,5S)-2-butyl-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,2S,3S,5S)-2-butyl-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,2S,3S,5S)-2-butyl-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane is CCCC[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C.
What is the InChIKey of (1R,2S,3S,5S)-2-butyl-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane?
The InChIKey is MYPAVDHBHPXWIV-WNRNVDISSA-N. The full InChI is InChI=1S/C18H26ClN/c1-3-4-5-16-17(13-6-8-14(19)9-7-13)12-15-10-11-18(16)20(15)2/h6-9,15-18H,3-5,10-12H2,1-2H3/t15-,16-,17+,18+/m0/s1.
What are the key properties of (1R,2S,3S,5S)-2-butyl-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane?
(1R,2S,3S,5S)-2-butyl-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane has a molecular weight of 291.87 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,5S)-2-butyl-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 10085686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).