(1S,4S,5S)-4-methyl-5-(3-methylphenyl)-2-azabicyclo[3.3.1]nonane

C16H23N — CID 90832742

IUPAC(1S,4S,5S)-4-methyl-5-(3-methylphenyl)-2-azabicyclo[3.3.1]nonane
SMILESCc1cccc([C@@]23CCC[C@@H](C2)NC[C@H]3C)c1
InChIInChI=1S/C16H23N/c1-12-5-3-6-14(9-12)16-8-4-7-15(10-16)17-11-13(16)2/h3,5-6,9,13,15,17H,4,7-8,10-11H2,1-2H3/t13-,15+,16+/m1/s1
InChIKeyCCANQMVRYHBISV-KBMXLJTQSA-N
MW229.37 g/mol
LogP3.41
Rot. Bonds1

About (1S,4S,5S)-4-methyl-5-(3-methylphenyl)-2-azabicyclo[3.3.1]nonane

(1S,4S,5S)-4-methyl-5-(3-methylphenyl)-2-azabicyclo[3.3.1]nonane (PubChem CID 90832742) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is (1S,4S,5S)-4-methyl-5-(3-methylphenyl)-2-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1S,4S,5S)-4-methyl-5-(3-methylphenyl)-2-azabicyclo[3.3.1]nonane
PubChem CID90832742
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC Name(1S,4S,5S)-4-methyl-5-(3-methylphenyl)-2-azabicyclo[3.3.1]nonane
SMILESCc1cccc([C@@]23CCC[C@@H](C2)NC[C@H]3C)c1
InChIInChI=1S/C16H23N/c1-12-5-3-6-14(9-12)16-8-4-7-15(10-16)17-11-13(16)2/h3,5-6,9,13,15,17H,4,7-8,10-11H2,1-2H3/t13-,15+,16+/m1/s1
InChIKeyCCANQMVRYHBISV-KBMXLJTQSA-N
XLogP3.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

trans-(1S,2R)-2-methyl-1-(3-methylphenyl)cyclopentan-1-ol
CID 124509204
1-(3-methoxyphenyl)-7-methyl-6-azabicyclo[3.2.1]octane;hydrobromide
CID 3045730
(1S,5R)-2,9-dimethyl-5-(3-methylphenyl)-2-azabicyclo[3.3.1]nonane
CID 159977766
(1S,2S,5S)-5-(3-methylphenyl)bicyclo[3.1.0]hexan-2-ol
CID 129364913
2-methyl-1-(3-methylphenyl)cyclopropan-1-ol
CID 79332542
(1S,5S)-5-(3-methoxyphenyl)-2-azabicyclo[3.3.1]nonane
CID 125485645
2-methyl-4-(3-methylphenyl)piperidin-4-ol
CID 83819923
N-methyl-1-[2-methyl-1-(3-methylphenyl)cyclobutyl]methanamine
CID 66423749
1-methyl-3-[1-(3-methylphenyl)cyclohexyl]benzene
CID 19798314
1-(3-methylphenyl)-3-propan-2-ylcyclohexan-1-ol
CID 107449876
1-(3-methylphenyl)cyclopentan-1-amine
CID 43345653
(1R)-2-cyclobutyl-2-(3-methylphenyl)cyclopropan-1-amine
CID 105453912

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S)-4-methyl-5-(3-methylphenyl)-2-azabicyclo[3.3.1]nonane?
The IUPAC name of (1S,4S,5S)-4-methyl-5-(3-methylphenyl)-2-azabicyclo[3.3.1]nonane (CID 90832742) is (1S,4S,5S)-4-methyl-5-(3-methylphenyl)-2-azabicyclo[3.3.1]nonane.
What is the SMILES notation for (1S,4S,5S)-4-methyl-5-(3-methylphenyl)-2-azabicyclo[3.3.1]nonane?
The canonical SMILES for (1S,4S,5S)-4-methyl-5-(3-methylphenyl)-2-azabicyclo[3.3.1]nonane is Cc1cccc([C@@]23CCC[C@@H](C2)NC[C@H]3C)c1.
What is the InChIKey of (1S,4S,5S)-4-methyl-5-(3-methylphenyl)-2-azabicyclo[3.3.1]nonane?
The InChIKey is CCANQMVRYHBISV-KBMXLJTQSA-N. The full InChI is InChI=1S/C16H23N/c1-12-5-3-6-14(9-12)16-8-4-7-15(10-16)17-11-13(16)2/h3,5-6,9,13,15,17H,4,7-8,10-11H2,1-2H3/t13-,15+,16+/m1/s1.
What are the key properties of (1S,4S,5S)-4-methyl-5-(3-methylphenyl)-2-azabicyclo[3.3.1]nonane?
(1S,4S,5S)-4-methyl-5-(3-methylphenyl)-2-azabicyclo[3.3.1]nonane has a molecular weight of 229.37 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S)-4-methyl-5-(3-methylphenyl)-2-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 90832742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).