N-methyl-3-[(2-methylphenyl)methylsulfanyl]cyclohexan-1-amine

C15H23NS — CID 64722213

IUPACN-methyl-3-[(2-methylphenyl)methylsulfanyl]cyclohexan-1-amine
SMILESCNC1CCCC(SCc2ccccc2C)C1
InChIInChI=1S/C15H23NS/c1-12-6-3-4-7-13(12)11-17-15-9-5-8-14(10-15)16-2/h3-4,6-7,14-16H,5,8-11H2,1-2H3
InChIKeyDDXAKYIRJDURNF-UHFFFAOYSA-N
MW249.42 g/mol
LogP3.76
Rot. Bonds4

About N-methyl-3-[(2-methylphenyl)methylsulfanyl]cyclohexan-1-amine

N-methyl-3-[(2-methylphenyl)methylsulfanyl]cyclohexan-1-amine (PubChem CID 64722213) has the molecular formula C15H23NS and a molecular weight of 249.42 g/mol. Its IUPAC name is N-methyl-3-[(2-methylphenyl)methylsulfanyl]cyclohexan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[(2-methylphenyl)methylsulfanyl]cyclohexan-1-amine
PubChem CID64722213
Molecular FormulaC15H23NS
Molecular Weight249.42 g/mol
Exact Mass249.16
IUPAC NameN-methyl-3-[(2-methylphenyl)methylsulfanyl]cyclohexan-1-amine
SMILESCNC1CCCC(SCc2ccccc2C)C1
InChIInChI=1S/C15H23NS/c1-12-6-3-4-7-13(12)11-17-15-9-5-8-14(10-15)16-2/h3-4,6-7,14-16H,5,8-11H2,1-2H3
InChIKeyDDXAKYIRJDURNF-UHFFFAOYSA-N
XLogP3.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[(2-methylphenyl)methylsulfanyl]cyclohexan-1-amine?
The IUPAC name of N-methyl-3-[(2-methylphenyl)methylsulfanyl]cyclohexan-1-amine (CID 64722213) is N-methyl-3-[(2-methylphenyl)methylsulfanyl]cyclohexan-1-amine.
What is the SMILES notation for N-methyl-3-[(2-methylphenyl)methylsulfanyl]cyclohexan-1-amine?
The canonical SMILES for N-methyl-3-[(2-methylphenyl)methylsulfanyl]cyclohexan-1-amine is CNC1CCCC(SCc2ccccc2C)C1.
What is the InChIKey of N-methyl-3-[(2-methylphenyl)methylsulfanyl]cyclohexan-1-amine?
The InChIKey is DDXAKYIRJDURNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NS/c1-12-6-3-4-7-13(12)11-17-15-9-5-8-14(10-15)16-2/h3-4,6-7,14-16H,5,8-11H2,1-2H3.
What are the key properties of N-methyl-3-[(2-methylphenyl)methylsulfanyl]cyclohexan-1-amine?
N-methyl-3-[(2-methylphenyl)methylsulfanyl]cyclohexan-1-amine has a molecular weight of 249.42 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[(2-methylphenyl)methylsulfanyl]cyclohexan-1-amine is sourced from PubChem (CID 64722213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).