3-[(4-methylsulfanylphenyl)methylamino]adamantan-1-ol;hydrochloride

C18H26ClNOS — CID 17216740

IUPAC3-[(4-methylsulfanylphenyl)methylamino]adamantan-1-ol;hydrochloride
SMILESCSc1ccc(CNC23CC4CC(CC(O)(C4)C2)C3)cc1.Cl
InChIInChI=1S/C18H25NOS.ClH/c1-21-16-4-2-13(3-5-16)11-19-17-7-14-6-15(8-17)10-18(20,9-14)12-17;/h2-5,14-15,19-20H,6-12H2,1H3;1H
InChIKeyTWHKYHJWOARSFO-UHFFFAOYSA-N
MW339.93 g/mol
LogP4.00
Rot. Bonds4

About 3-[(4-methylsulfanylphenyl)methylamino]adamantan-1-ol;hydrochloride

3-[(4-methylsulfanylphenyl)methylamino]adamantan-1-ol;hydrochloride (PubChem CID 17216740) has the molecular formula C18H26ClNOS and a molecular weight of 339.93 g/mol. Its IUPAC name is 3-[(4-methylsulfanylphenyl)methylamino]adamantan-1-ol;hydrochloride.

Molecular Properties

Compound Name3-[(4-methylsulfanylphenyl)methylamino]adamantan-1-ol;hydrochloride
PubChem CID17216740
Molecular FormulaC18H26ClNOS
Molecular Weight339.93 g/mol
Exact Mass339.14
IUPAC Name3-[(4-methylsulfanylphenyl)methylamino]adamantan-1-ol;hydrochloride
SMILESCSc1ccc(CNC23CC4CC(CC(O)(C4)C2)C3)cc1.Cl
InChIInChI=1S/C18H25NOS.ClH/c1-21-16-4-2-13(3-5-16)11-19-17-7-14-6-15(8-17)10-18(20,9-14)12-17;/h2-5,14-15,19-20H,6-12H2,1H3;1H
InChIKeyTWHKYHJWOARSFO-UHFFFAOYSA-N
XLogP4.00
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.93
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylsulfanylphenyl)methylamino]adamantan-1-ol;hydrochloride?
The IUPAC name of 3-[(4-methylsulfanylphenyl)methylamino]adamantan-1-ol;hydrochloride (CID 17216740) is 3-[(4-methylsulfanylphenyl)methylamino]adamantan-1-ol;hydrochloride.
What is the SMILES notation for 3-[(4-methylsulfanylphenyl)methylamino]adamantan-1-ol;hydrochloride?
The canonical SMILES for 3-[(4-methylsulfanylphenyl)methylamino]adamantan-1-ol;hydrochloride is CSc1ccc(CNC23CC4CC(CC(O)(C4)C2)C3)cc1.Cl.
What is the InChIKey of 3-[(4-methylsulfanylphenyl)methylamino]adamantan-1-ol;hydrochloride?
The InChIKey is TWHKYHJWOARSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NOS.ClH/c1-21-16-4-2-13(3-5-16)11-19-17-7-14-6-15(8-17)10-18(20,9-14)12-17;/h2-5,14-15,19-20H,6-12H2,1H3;1H.
What are the key properties of 3-[(4-methylsulfanylphenyl)methylamino]adamantan-1-ol;hydrochloride?
3-[(4-methylsulfanylphenyl)methylamino]adamantan-1-ol;hydrochloride has a molecular weight of 339.93 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylsulfanylphenyl)methylamino]adamantan-1-ol;hydrochloride is sourced from PubChem (CID 17216740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).