(3S,5R)-8-methyl-3-(4-methylphenyl)-2-propan-2-yl-8-azabicyclo[3.2.1]octane;hydrochloride

C18H28ClN — CID 159017257

IUPAC(3S,5R)-8-methyl-3-(4-methylphenyl)-2-propan-2-yl-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESCc1ccc([C@H]2C[C@H]3CCC(C2C(C)C)N3C)cc1.Cl
InChIInChI=1S/C18H27N.ClH/c1-12(2)18-16(14-7-5-13(3)6-8-14)11-15-9-10-17(18)19(15)4;/h5-8,12,15-18H,9-11H2,1-4H3;1H/t15-,16-,17?,18?;/m1./s1
InChIKeyXSHVVDFWQCDMQS-QWIOPWAQSA-N
MW293.88 g/mol
LogP4.64
Rot. Bonds2

About (3S,5R)-8-methyl-3-(4-methylphenyl)-2-propan-2-yl-8-azabicyclo[3.2.1]octane;hydrochloride

(3S,5R)-8-methyl-3-(4-methylphenyl)-2-propan-2-yl-8-azabicyclo[3.2.1]octane;hydrochloride (PubChem CID 159017257) has the molecular formula C18H28ClN and a molecular weight of 293.88 g/mol. Its IUPAC name is (3S,5R)-8-methyl-3-(4-methylphenyl)-2-propan-2-yl-8-azabicyclo[3.2.1]octane;hydrochloride.

Molecular Properties

Compound Name(3S,5R)-8-methyl-3-(4-methylphenyl)-2-propan-2-yl-8-azabicyclo[3.2.1]octane;hydrochloride
PubChem CID159017257
Molecular FormulaC18H28ClN
Molecular Weight293.88 g/mol
Exact Mass293.19
IUPAC Name(3S,5R)-8-methyl-3-(4-methylphenyl)-2-propan-2-yl-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESCc1ccc([C@H]2C[C@H]3CCC(C2C(C)C)N3C)cc1.Cl
InChIInChI=1S/C18H27N.ClH/c1-12(2)18-16(14-7-5-13(3)6-8-14)11-15-9-10-17(18)19(15)4;/h5-8,12,15-18H,9-11H2,1-4H3;1H/t15-,16-,17?,18?;/m1./s1
InChIKeyXSHVVDFWQCDMQS-QWIOPWAQSA-N
XLogP4.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.88
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3S,5R)-8-methyl-3-(4-methylphenyl)-2-propan-2-yl-8-azabicyclo[3.2.1]octane;hydrochloride 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
[8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]methanamine
CID 10131071
(3R,5R)-8-methyl-3-(4-methylphenyl)-2-phenyl-8-azabicyclo[3.2.1]octane
CID 46878020
(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 10491526
1-[(2R,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 57219794
3-methyl-5-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;hydrochloride
CID 69275296
(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
(4-methylphenyl) (3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 59919535
3-methyl-5-[(3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole
CID 59919601
3-methyl-5-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole
CID 10565888
2-[(3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-phenyl-1,3,4-oxadiazole;hydrochloride
CID 69273957

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-8-methyl-3-(4-methylphenyl)-2-propan-2-yl-8-azabicyclo[3.2.1]octane;hydrochloride?
The IUPAC name of (3S,5R)-8-methyl-3-(4-methylphenyl)-2-propan-2-yl-8-azabicyclo[3.2.1]octane;hydrochloride (CID 159017257) is (3S,5R)-8-methyl-3-(4-methylphenyl)-2-propan-2-yl-8-azabicyclo[3.2.1]octane;hydrochloride.
What is the SMILES notation for (3S,5R)-8-methyl-3-(4-methylphenyl)-2-propan-2-yl-8-azabicyclo[3.2.1]octane;hydrochloride?
The canonical SMILES for (3S,5R)-8-methyl-3-(4-methylphenyl)-2-propan-2-yl-8-azabicyclo[3.2.1]octane;hydrochloride is Cc1ccc([C@H]2C[C@H]3CCC(C2C(C)C)N3C)cc1.Cl.
What is the InChIKey of (3S,5R)-8-methyl-3-(4-methylphenyl)-2-propan-2-yl-8-azabicyclo[3.2.1]octane;hydrochloride?
The InChIKey is XSHVVDFWQCDMQS-QWIOPWAQSA-N. The full InChI is InChI=1S/C18H27N.ClH/c1-12(2)18-16(14-7-5-13(3)6-8-14)11-15-9-10-17(18)19(15)4;/h5-8,12,15-18H,9-11H2,1-4H3;1H/t15-,16-,17?,18?;/m1./s1.
What are the key properties of (3S,5R)-8-methyl-3-(4-methylphenyl)-2-propan-2-yl-8-azabicyclo[3.2.1]octane;hydrochloride?
(3S,5R)-8-methyl-3-(4-methylphenyl)-2-propan-2-yl-8-azabicyclo[3.2.1]octane;hydrochloride has a molecular weight of 293.88 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-8-methyl-3-(4-methylphenyl)-2-propan-2-yl-8-azabicyclo[3.2.1]octane;hydrochloride is sourced from PubChem (CID 159017257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).