3-[(1R,5R,9S)-2,9-dimethyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol;hydrochloride

C16H24ClNO — CID 45262435

IUPAC3-[(1R,5R,9S)-2,9-dimethyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol;hydrochloride
SMILESC[C@@H]1[C@H]2CCC[C@@]1(c1cccc(O)c1)CCN2C.Cl
InChIInChI=1S/C16H23NO.ClH/c1-12-15-7-4-8-16(12,9-10-17(15)2)13-5-3-6-14(18)11-13;/h3,5-6,11-12,15,18H,4,7-10H2,1-2H3;1H/t12-,15-,16-;/m1./s1
InChIKeyOHGUWRNNHKAYDP-HERUEXBKSA-N
MW281.83 g/mol
LogP3.58
Rot. Bonds1

About 3-[(1R,5R,9S)-2,9-dimethyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol;hydrochloride

3-[(1R,5R,9S)-2,9-dimethyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol;hydrochloride (PubChem CID 45262435) has the molecular formula C16H24ClNO and a molecular weight of 281.83 g/mol. Its IUPAC name is 3-[(1R,5R,9S)-2,9-dimethyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol;hydrochloride.

Molecular Properties

Compound Name3-[(1R,5R,9S)-2,9-dimethyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol;hydrochloride
PubChem CID45262435
Molecular FormulaC16H24ClNO
Molecular Weight281.83 g/mol
Exact Mass281.15
IUPAC Name3-[(1R,5R,9S)-2,9-dimethyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol;hydrochloride
SMILESC[C@@H]1[C@H]2CCC[C@@]1(c1cccc(O)c1)CCN2C.Cl
InChIInChI=1S/C16H23NO.ClH/c1-12-15-7-4-8-16(12,9-10-17(15)2)13-5-3-6-14(18)11-13;/h3,5-6,11-12,15,18H,4,7-10H2,1-2H3;1H/t12-,15-,16-;/m1./s1
InChIKeyOHGUWRNNHKAYDP-HERUEXBKSA-N
XLogP3.58
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.83
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(1R,5R,9S)-2,9-dimethyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol;hydrochloride with MolForge

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Related Compounds

(1S,5R)-2,9-dimethyl-5-(3-methylphenyl)-2-azabicyclo[3.3.1]nonane
CID 159977766
3-[(3aS,6aS)-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]phenol
CID 102361150
3-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]phenol
CID 102234492
3-[(5aR,8aS)-2-methyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;hydrochloride
CID 86736364
3-[(1R,5R,8S)-2,8-dimethyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 73353693
3-(9-methyl-2-azabicyclo[3.3.1]nonan-5-yl)phenol
CID 22015306
3-(6,7,8-trimethyl-6-azabicyclo[3.2.1]octan-1-yl)phenol
CID 3045738
3-[(4aS,8aS)-2-propyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 14020593
3-[(1S,9R)-9-(3-hydroxypropyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 155771773
3-[(9R)-9-methyl-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]benzamide
CID 58680398
3-(3,4-dimethyl-3-azabicyclo[3.1.0]hexan-1-yl)phenol
CID 23332344
(1S,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 5390113

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5R,9S)-2,9-dimethyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol;hydrochloride?
The IUPAC name of 3-[(1R,5R,9S)-2,9-dimethyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol;hydrochloride (CID 45262435) is 3-[(1R,5R,9S)-2,9-dimethyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol;hydrochloride.
What is the SMILES notation for 3-[(1R,5R,9S)-2,9-dimethyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol;hydrochloride?
The canonical SMILES for 3-[(1R,5R,9S)-2,9-dimethyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol;hydrochloride is C[C@@H]1[C@H]2CCC[C@@]1(c1cccc(O)c1)CCN2C.Cl.
What is the InChIKey of 3-[(1R,5R,9S)-2,9-dimethyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol;hydrochloride?
The InChIKey is OHGUWRNNHKAYDP-HERUEXBKSA-N. The full InChI is InChI=1S/C16H23NO.ClH/c1-12-15-7-4-8-16(12,9-10-17(15)2)13-5-3-6-14(18)11-13;/h3,5-6,11-12,15,18H,4,7-10H2,1-2H3;1H/t12-,15-,16-;/m1./s1.
What are the key properties of 3-[(1R,5R,9S)-2,9-dimethyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol;hydrochloride?
3-[(1R,5R,9S)-2,9-dimethyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol;hydrochloride has a molecular weight of 281.83 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5R,9S)-2,9-dimethyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol;hydrochloride is sourced from PubChem (CID 45262435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).