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

C16H23N — CID 139885411

IUPAC(1R,3S,5S)-1,8-dimethyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane
SMILESCc1ccc([C@H]2C[C@@H]3CC[C@](C)(C2)N3C)cc1
InChIInChI=1S/C16H23N/c1-12-4-6-13(7-5-12)14-10-15-8-9-16(2,11-14)17(15)3/h4-7,14-15H,8-11H2,1-3H3/t14-,15-,16+/m0/s1
InChIKeyAIOKHAIRHFXSIH-HRCADAONSA-N
MW229.37 g/mol
LogP3.73
Rot. Bonds1

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

(1R,3S,5S)-1,8-dimethyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane (PubChem CID 139885411) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is (1R,3S,5S)-1,8-dimethyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,3S,5S)-1,8-dimethyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane
PubChem CID139885411
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC Name(1R,3S,5S)-1,8-dimethyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane
SMILESCc1ccc([C@H]2C[C@@H]3CC[C@](C)(C2)N3C)cc1
InChIInChI=1S/C16H23N/c1-12-4-6-13(7-5-12)14-10-15-8-9-16(2,11-14)17(15)3/h4-7,14-15H,8-11H2,1-3H3/t14-,15-,16+/m0/s1
InChIKeyAIOKHAIRHFXSIH-HRCADAONSA-N
XLogP3.73
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 164862835
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1-(1-methylazetidin-3-yl)-4-(4-methylphenyl)piperidine
CID 134579505
N-[4-(4,4-dimethylcyclohexyl)phenyl]-N,4-dimethylaniline
CID 138456770
(1R,5S)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane
CID 58503490
CID 59940181
CID 59940181
1-cyclobutyl-4-(4-methylphenyl)piperidine
CID 118136109
1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-ol
CID 130146305

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S)-1,8-dimethyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,3S,5S)-1,8-dimethyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane (CID 139885411) is (1R,3S,5S)-1,8-dimethyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,3S,5S)-1,8-dimethyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,3S,5S)-1,8-dimethyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane is Cc1ccc([C@H]2C[C@@H]3CC[C@](C)(C2)N3C)cc1.
What is the InChIKey of (1R,3S,5S)-1,8-dimethyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane?
The InChIKey is AIOKHAIRHFXSIH-HRCADAONSA-N. The full InChI is InChI=1S/C16H23N/c1-12-4-6-13(7-5-12)14-10-15-8-9-16(2,11-14)17(15)3/h4-7,14-15H,8-11H2,1-3H3/t14-,15-,16+/m0/s1.
What are the key properties of (1R,3S,5S)-1,8-dimethyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane?
(1R,3S,5S)-1,8-dimethyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane has a molecular weight of 229.37 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S)-1,8-dimethyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 139885411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).