(3R)-N-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

C15H22N2S — CID 834550

IUPAC(3R)-N-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCSc1ccc(CN[C@H]2CN3CCC2CC3)cc1
InChIInChI=1S/C15H22N2S/c1-18-14-4-2-12(3-5-14)10-16-15-11-17-8-6-13(15)7-9-17/h2-5,13,15-16H,6-11H2,1H3/t15-/m0/s1
InChIKeyZINMQQDEGZXEHA-HNNXBMFYSA-N
MW262.42 g/mol
LogP2.59
Rot. Bonds4

About (3R)-N-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

(3R)-N-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 834550) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is (3R)-N-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name(3R)-N-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID834550
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC Name(3R)-N-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCSc1ccc(CN[C@H]2CN3CCC2CC3)cc1
InChIInChI=1S/C15H22N2S/c1-18-14-4-2-12(3-5-14)10-16-15-11-17-8-6-13(15)7-9-17/h2-5,13,15-16H,6-11H2,1H3/t15-/m0/s1
InChIKeyZINMQQDEGZXEHA-HNNXBMFYSA-N
XLogP2.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-ethylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17158935
N-(4-methylsulfanylphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43121567
4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-N-methylbenzamide
CID 43121641
4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]benzamide
CID 43180262
N-[(3-bromo-4-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 83236019
N-[(3,4-dichlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158967
(3R)-N-[(6-chloro-3-pyridinyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 167828703
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43804095
2-methylsulfanyl-N-[(4-methylsulfanylphenyl)methyl]cyclopentan-1-amine
CID 113243458
N-[1-(4-methylsulfanylphenyl)ethyl]-1-azabicyclo[3.2.1]octan-4-amine
CID 105364028
N-[(4-methylsulfanylphenyl)methyl]cycloheptanamine
CID 4722425
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 63270711

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of (3R)-N-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 834550) is (3R)-N-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for (3R)-N-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for (3R)-N-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is CSc1ccc(CN[C@H]2CN3CCC2CC3)cc1.
What is the InChIKey of (3R)-N-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is ZINMQQDEGZXEHA-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H22N2S/c1-18-14-4-2-12(3-5-14)10-16-15-11-17-8-6-13(15)7-9-17/h2-5,13,15-16H,6-11H2,1H3/t15-/m0/s1.
What are the key properties of (3R)-N-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
(3R)-N-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 262.42 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 834550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).