2-[(4-methylsulfanylphenyl)methylamino]-1-phenylpropan-1-ol;hydrochloride

C17H22ClNOS — CID 2975063

IUPAC2-[(4-methylsulfanylphenyl)methylamino]-1-phenylpropan-1-ol;hydrochloride
SMILESCSc1ccc(CNC(C)C(O)c2ccccc2)cc1.Cl
InChIInChI=1S/C17H21NOS.ClH/c1-13(17(19)15-6-4-3-5-7-15)18-12-14-8-10-16(20-2)11-9-14;/h3-11,13,17-19H,12H2,1-2H3;1H
InChIKeyBJNAFBHVQILTTB-UHFFFAOYSA-N
MW323.89 g/mol
LogP4.04
Rot. Bonds6

About 2-[(4-methylsulfanylphenyl)methylamino]-1-phenylpropan-1-ol;hydrochloride

2-[(4-methylsulfanylphenyl)methylamino]-1-phenylpropan-1-ol;hydrochloride (PubChem CID 2975063) has the molecular formula C17H22ClNOS and a molecular weight of 323.89 g/mol. Its IUPAC name is 2-[(4-methylsulfanylphenyl)methylamino]-1-phenylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-[(4-methylsulfanylphenyl)methylamino]-1-phenylpropan-1-ol;hydrochloride
PubChem CID2975063
Molecular FormulaC17H22ClNOS
Molecular Weight323.89 g/mol
Exact Mass323.11
IUPAC Name2-[(4-methylsulfanylphenyl)methylamino]-1-phenylpropan-1-ol;hydrochloride
SMILESCSc1ccc(CNC(C)C(O)c2ccccc2)cc1.Cl
InChIInChI=1S/C17H21NOS.ClH/c1-13(17(19)15-6-4-3-5-7-15)18-12-14-8-10-16(20-2)11-9-14;/h3-11,13,17-19H,12H2,1-2H3;1H
InChIKeyBJNAFBHVQILTTB-UHFFFAOYSA-N
XLogP4.04
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.89
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfanylphenyl)methylamino]-1-phenylpropan-1-ol;hydrochloride?
The IUPAC name of 2-[(4-methylsulfanylphenyl)methylamino]-1-phenylpropan-1-ol;hydrochloride (CID 2975063) is 2-[(4-methylsulfanylphenyl)methylamino]-1-phenylpropan-1-ol;hydrochloride.
What is the SMILES notation for 2-[(4-methylsulfanylphenyl)methylamino]-1-phenylpropan-1-ol;hydrochloride?
The canonical SMILES for 2-[(4-methylsulfanylphenyl)methylamino]-1-phenylpropan-1-ol;hydrochloride is CSc1ccc(CNC(C)C(O)c2ccccc2)cc1.Cl.
What is the InChIKey of 2-[(4-methylsulfanylphenyl)methylamino]-1-phenylpropan-1-ol;hydrochloride?
The InChIKey is BJNAFBHVQILTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS.ClH/c1-13(17(19)15-6-4-3-5-7-15)18-12-14-8-10-16(20-2)11-9-14;/h3-11,13,17-19H,12H2,1-2H3;1H.
What are the key properties of 2-[(4-methylsulfanylphenyl)methylamino]-1-phenylpropan-1-ol;hydrochloride?
2-[(4-methylsulfanylphenyl)methylamino]-1-phenylpropan-1-ol;hydrochloride has a molecular weight of 323.89 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfanylphenyl)methylamino]-1-phenylpropan-1-ol;hydrochloride is sourced from PubChem (CID 2975063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).