[4-[2-[(2-methylphenyl)methylsulfinyl]ethoxy]phenyl]methanamine

C17H21NO2S — CID 81333734

IUPAC[4-[2-[(2-methylphenyl)methylsulfinyl]ethoxy]phenyl]methanamine
SMILESCc1ccccc1CS(=O)CCOc1ccc(CN)cc1
InChIInChI=1S/C17H21NO2S/c1-14-4-2-3-5-16(14)13-21(19)11-10-20-17-8-6-15(12-18)7-9-17/h2-9H,10-13,18H2,1H3
InChIKeyMUQAFEGJWLNHKH-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.78
Rot. Bonds7

About [4-[2-[(2-methylphenyl)methylsulfinyl]ethoxy]phenyl]methanamine

[4-[2-[(2-methylphenyl)methylsulfinyl]ethoxy]phenyl]methanamine (PubChem CID 81333734) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is [4-[2-[(2-methylphenyl)methylsulfinyl]ethoxy]phenyl]methanamine.

Molecular Properties

Compound Name[4-[2-[(2-methylphenyl)methylsulfinyl]ethoxy]phenyl]methanamine
PubChem CID81333734
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name[4-[2-[(2-methylphenyl)methylsulfinyl]ethoxy]phenyl]methanamine
SMILESCc1ccccc1CS(=O)CCOc1ccc(CN)cc1
InChIInChI=1S/C17H21NO2S/c1-14-4-2-3-5-16(14)13-21(19)11-10-20-17-8-6-15(12-18)7-9-17/h2-9H,10-13,18H2,1H3
InChIKeyMUQAFEGJWLNHKH-UHFFFAOYSA-N
XLogP2.78
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2-methylphenyl)methylsulfinyl]ethoxy]phenyl]methanamine?
The IUPAC name of [4-[2-[(2-methylphenyl)methylsulfinyl]ethoxy]phenyl]methanamine (CID 81333734) is [4-[2-[(2-methylphenyl)methylsulfinyl]ethoxy]phenyl]methanamine.
What is the SMILES notation for [4-[2-[(2-methylphenyl)methylsulfinyl]ethoxy]phenyl]methanamine?
The canonical SMILES for [4-[2-[(2-methylphenyl)methylsulfinyl]ethoxy]phenyl]methanamine is Cc1ccccc1CS(=O)CCOc1ccc(CN)cc1.
What is the InChIKey of [4-[2-[(2-methylphenyl)methylsulfinyl]ethoxy]phenyl]methanamine?
The InChIKey is MUQAFEGJWLNHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-14-4-2-3-5-16(14)13-21(19)11-10-20-17-8-6-15(12-18)7-9-17/h2-9H,10-13,18H2,1H3.
What are the key properties of [4-[2-[(2-methylphenyl)methylsulfinyl]ethoxy]phenyl]methanamine?
[4-[2-[(2-methylphenyl)methylsulfinyl]ethoxy]phenyl]methanamine has a molecular weight of 303.43 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2-methylphenyl)methylsulfinyl]ethoxy]phenyl]methanamine is sourced from PubChem (CID 81333734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).