N-methyl-3-[(2-methylphenyl)methylsulfanyl]oxan-4-amine

C14H21NOS — CID 64634212

IUPACN-methyl-3-[(2-methylphenyl)methylsulfanyl]oxan-4-amine
SMILESCNC1CCOCC1SCc1ccccc1C
InChIInChI=1S/C14H21NOS/c1-11-5-3-4-6-12(11)10-17-14-9-16-8-7-13(14)15-2/h3-6,13-15H,7-10H2,1-2H3
InChIKeyBRAPKIFFPZXVHY-UHFFFAOYSA-N
MW251.39 g/mol
LogP2.61
Rot. Bonds4

About N-methyl-3-[(2-methylphenyl)methylsulfanyl]oxan-4-amine

N-methyl-3-[(2-methylphenyl)methylsulfanyl]oxan-4-amine (PubChem CID 64634212) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is N-methyl-3-[(2-methylphenyl)methylsulfanyl]oxan-4-amine.

Molecular Properties

Compound NameN-methyl-3-[(2-methylphenyl)methylsulfanyl]oxan-4-amine
PubChem CID64634212
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC NameN-methyl-3-[(2-methylphenyl)methylsulfanyl]oxan-4-amine
SMILESCNC1CCOCC1SCc1ccccc1C
InChIInChI=1S/C14H21NOS/c1-11-5-3-4-6-12(11)10-17-14-9-16-8-7-13(14)15-2/h3-6,13-15H,7-10H2,1-2H3
InChIKeyBRAPKIFFPZXVHY-UHFFFAOYSA-N
XLogP2.61
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[(2-methylphenyl)methylsulfanyl]oxan-4-amine?
The IUPAC name of N-methyl-3-[(2-methylphenyl)methylsulfanyl]oxan-4-amine (CID 64634212) is N-methyl-3-[(2-methylphenyl)methylsulfanyl]oxan-4-amine.
What is the SMILES notation for N-methyl-3-[(2-methylphenyl)methylsulfanyl]oxan-4-amine?
The canonical SMILES for N-methyl-3-[(2-methylphenyl)methylsulfanyl]oxan-4-amine is CNC1CCOCC1SCc1ccccc1C.
What is the InChIKey of N-methyl-3-[(2-methylphenyl)methylsulfanyl]oxan-4-amine?
The InChIKey is BRAPKIFFPZXVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-11-5-3-4-6-12(11)10-17-14-9-16-8-7-13(14)15-2/h3-6,13-15H,7-10H2,1-2H3.
What are the key properties of N-methyl-3-[(2-methylphenyl)methylsulfanyl]oxan-4-amine?
N-methyl-3-[(2-methylphenyl)methylsulfanyl]oxan-4-amine has a molecular weight of 251.39 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[(2-methylphenyl)methylsulfanyl]oxan-4-amine is sourced from PubChem (CID 64634212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).