2-[benzyl-[(4-methylsulfanylphenyl)methyl]amino]ethanol

C17H21NOS — CID 743420

IUPAC2-[benzyl-[(4-methylsulfanylphenyl)methyl]amino]ethanol
SMILESCSc1ccc(CN(CCO)Cc2ccccc2)cc1
InChIInChI=1S/C17H21NOS/c1-20-17-9-7-16(8-10-17)14-18(11-12-19)13-15-5-3-2-4-6-15/h2-10,19H,11-14H2,1H3
InChIKeyULZXYSVZJNDDQX-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.40
Rot. Bonds7

About 2-[benzyl-[(4-methylsulfanylphenyl)methyl]amino]ethanol

2-[benzyl-[(4-methylsulfanylphenyl)methyl]amino]ethanol (PubChem CID 743420) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is 2-[benzyl-[(4-methylsulfanylphenyl)methyl]amino]ethanol.

Molecular Properties

Compound Name2-[benzyl-[(4-methylsulfanylphenyl)methyl]amino]ethanol
PubChem CID743420
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC Name2-[benzyl-[(4-methylsulfanylphenyl)methyl]amino]ethanol
SMILESCSc1ccc(CN(CCO)Cc2ccccc2)cc1
InChIInChI=1S/C17H21NOS/c1-20-17-9-7-16(8-10-17)14-18(11-12-19)13-15-5-3-2-4-6-15/h2-10,19H,11-14H2,1H3
InChIKeyULZXYSVZJNDDQX-UHFFFAOYSA-N
XLogP3.40
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[(4-methylsulfanylphenyl)methyl]amino]ethanol?
The IUPAC name of 2-[benzyl-[(4-methylsulfanylphenyl)methyl]amino]ethanol (CID 743420) is 2-[benzyl-[(4-methylsulfanylphenyl)methyl]amino]ethanol.
What is the SMILES notation for 2-[benzyl-[(4-methylsulfanylphenyl)methyl]amino]ethanol?
The canonical SMILES for 2-[benzyl-[(4-methylsulfanylphenyl)methyl]amino]ethanol is CSc1ccc(CN(CCO)Cc2ccccc2)cc1.
What is the InChIKey of 2-[benzyl-[(4-methylsulfanylphenyl)methyl]amino]ethanol?
The InChIKey is ULZXYSVZJNDDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS/c1-20-17-9-7-16(8-10-17)14-18(11-12-19)13-15-5-3-2-4-6-15/h2-10,19H,11-14H2,1H3.
What are the key properties of 2-[benzyl-[(4-methylsulfanylphenyl)methyl]amino]ethanol?
2-[benzyl-[(4-methylsulfanylphenyl)methyl]amino]ethanol has a molecular weight of 287.43 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[(4-methylsulfanylphenyl)methyl]amino]ethanol is sourced from PubChem (CID 743420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).