(1S,5R)-2,9-dimethyl-5-(3-methylphenyl)-2-azabicyclo[3.3.1]nonane

C17H25N — CID 159977766

IUPAC(1S,5R)-2,9-dimethyl-5-(3-methylphenyl)-2-azabicyclo[3.3.1]nonane
SMILESCc1cccc([C@@]23CCC[C@@H](C2C)N(C)CC3)c1
InChIInChI=1S/C17H25N/c1-13-6-4-7-15(12-13)17-9-5-8-16(14(17)2)18(3)11-10-17/h4,6-7,12,14,16H,5,8-11H2,1-3H3/t14?,16-,17+/m0/s1
InChIKeyUZFNKZLSQQRVCA-MWSTZMHHSA-N
MW243.39 g/mol
LogP3.76
Rot. Bonds1

About (1S,5R)-2,9-dimethyl-5-(3-methylphenyl)-2-azabicyclo[3.3.1]nonane

(1S,5R)-2,9-dimethyl-5-(3-methylphenyl)-2-azabicyclo[3.3.1]nonane (PubChem CID 159977766) has the molecular formula C17H25N and a molecular weight of 243.39 g/mol. Its IUPAC name is (1S,5R)-2,9-dimethyl-5-(3-methylphenyl)-2-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1S,5R)-2,9-dimethyl-5-(3-methylphenyl)-2-azabicyclo[3.3.1]nonane
PubChem CID159977766
Molecular FormulaC17H25N
Molecular Weight243.39 g/mol
Exact Mass243.20
IUPAC Name(1S,5R)-2,9-dimethyl-5-(3-methylphenyl)-2-azabicyclo[3.3.1]nonane
SMILESCc1cccc([C@@]23CCC[C@@H](C2C)N(C)CC3)c1
InChIInChI=1S/C17H25N/c1-13-6-4-7-15(12-13)17-9-5-8-16(14(17)2)18(3)11-10-17/h4,6-7,12,14,16H,5,8-11H2,1-3H3/t14?,16-,17+/m0/s1
InChIKeyUZFNKZLSQQRVCA-MWSTZMHHSA-N
XLogP3.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(1R,5R,9S)-2,9-dimethyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol;hydrochloride
CID 45262435
3-[(3aS,6aS)-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]phenol
CID 102361150
(1S,4S,5S)-4-methyl-5-(3-methylphenyl)-2-azabicyclo[3.3.1]nonane
CID 90832742
4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 3079
3-[(9R)-9-methyl-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]benzamide
CID 58680398
trans-(1S,2R)-2-methyl-1-(3-methylphenyl)cyclopentan-1-ol
CID 124509204
3-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]phenol
CID 102234492
(1S,9R,10S)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;phosphoric acid
CID 5492722
(1R,9R,10R)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;phosphoric acid
CID 68667066
(2S)-1-methyl-2-(3-methylphenyl)pyrrolidine
CID 102036806
(3S,4S)-1,3-dimethyl-4-(3-methylphenyl)piperidin-4-ol
CID 59263185
(1S,9R,10S)-11-methyl-8-oxa-11-azatetracyclo[8.3.3.01,9.02,7]hexadeca-2(7),3,5-trien-6-amine
CID 11288027

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-2,9-dimethyl-5-(3-methylphenyl)-2-azabicyclo[3.3.1]nonane?
The IUPAC name of (1S,5R)-2,9-dimethyl-5-(3-methylphenyl)-2-azabicyclo[3.3.1]nonane (CID 159977766) is (1S,5R)-2,9-dimethyl-5-(3-methylphenyl)-2-azabicyclo[3.3.1]nonane.
What is the SMILES notation for (1S,5R)-2,9-dimethyl-5-(3-methylphenyl)-2-azabicyclo[3.3.1]nonane?
The canonical SMILES for (1S,5R)-2,9-dimethyl-5-(3-methylphenyl)-2-azabicyclo[3.3.1]nonane is Cc1cccc([C@@]23CCC[C@@H](C2C)N(C)CC3)c1.
What is the InChIKey of (1S,5R)-2,9-dimethyl-5-(3-methylphenyl)-2-azabicyclo[3.3.1]nonane?
The InChIKey is UZFNKZLSQQRVCA-MWSTZMHHSA-N. The full InChI is InChI=1S/C17H25N/c1-13-6-4-7-15(12-13)17-9-5-8-16(14(17)2)18(3)11-10-17/h4,6-7,12,14,16H,5,8-11H2,1-3H3/t14?,16-,17+/m0/s1.
What are the key properties of (1S,5R)-2,9-dimethyl-5-(3-methylphenyl)-2-azabicyclo[3.3.1]nonane?
(1S,5R)-2,9-dimethyl-5-(3-methylphenyl)-2-azabicyclo[3.3.1]nonane has a molecular weight of 243.39 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2,9-dimethyl-5-(3-methylphenyl)-2-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 159977766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).