4-[[1-(4-methylsulfanylphenyl)propan-2-ylamino]methyl]phenol

C17H21NOS — CID 44590834

IUPAC4-[[1-(4-methylsulfanylphenyl)propan-2-ylamino]methyl]phenol
SMILESCSc1ccc(CC(C)NCc2ccc(O)cc2)cc1
InChIInChI=1S/C17H21NOS/c1-13(11-14-5-9-17(20-2)10-6-14)18-12-15-3-7-16(19)8-4-15/h3-10,13,18-19H,11-12H2,1-2H3
InChIKeyYKEZWIDKIJLAIA-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.83
Rot. Bonds6

About 4-[[1-(4-methylsulfanylphenyl)propan-2-ylamino]methyl]phenol

4-[[1-(4-methylsulfanylphenyl)propan-2-ylamino]methyl]phenol (PubChem CID 44590834) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is 4-[[1-(4-methylsulfanylphenyl)propan-2-ylamino]methyl]phenol.

Molecular Properties

Compound Name4-[[1-(4-methylsulfanylphenyl)propan-2-ylamino]methyl]phenol
PubChem CID44590834
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC Name4-[[1-(4-methylsulfanylphenyl)propan-2-ylamino]methyl]phenol
SMILESCSc1ccc(CC(C)NCc2ccc(O)cc2)cc1
InChIInChI=1S/C17H21NOS/c1-13(11-14-5-9-17(20-2)10-6-14)18-12-15-3-7-16(19)8-4-15/h3-10,13,18-19H,11-12H2,1-2H3
InChIKeyYKEZWIDKIJLAIA-UHFFFAOYSA-N
XLogP3.83
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-methylsulfanylphenyl)propan-2-ylamino]methyl]phenol?
The IUPAC name of 4-[[1-(4-methylsulfanylphenyl)propan-2-ylamino]methyl]phenol (CID 44590834) is 4-[[1-(4-methylsulfanylphenyl)propan-2-ylamino]methyl]phenol.
What is the SMILES notation for 4-[[1-(4-methylsulfanylphenyl)propan-2-ylamino]methyl]phenol?
The canonical SMILES for 4-[[1-(4-methylsulfanylphenyl)propan-2-ylamino]methyl]phenol is CSc1ccc(CC(C)NCc2ccc(O)cc2)cc1.
What is the InChIKey of 4-[[1-(4-methylsulfanylphenyl)propan-2-ylamino]methyl]phenol?
The InChIKey is YKEZWIDKIJLAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS/c1-13(11-14-5-9-17(20-2)10-6-14)18-12-15-3-7-16(19)8-4-15/h3-10,13,18-19H,11-12H2,1-2H3.
What are the key properties of 4-[[1-(4-methylsulfanylphenyl)propan-2-ylamino]methyl]phenol?
4-[[1-(4-methylsulfanylphenyl)propan-2-ylamino]methyl]phenol has a molecular weight of 287.43 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-methylsulfanylphenyl)propan-2-ylamino]methyl]phenol is sourced from PubChem (CID 44590834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).