2-methyl-1-[2-(4-methylsulfanylphenyl)ethylamino]propan-2-ol

C13H21NOS — CID 98015373

IUPAC2-methyl-1-[2-(4-methylsulfanylphenyl)ethylamino]propan-2-ol
SMILESCSc1ccc(CCNCC(C)(C)O)cc1
InChIInChI=1S/C13H21NOS/c1-13(2,15)10-14-9-8-11-4-6-12(16-3)7-5-11/h4-7,14-15H,8-10H2,1-3H3
InChIKeyMMOZMUQMVWRWAW-UHFFFAOYSA-N
MW239.38 g/mol
LogP2.31
Rot. Bonds6

About 2-methyl-1-[2-(4-methylsulfanylphenyl)ethylamino]propan-2-ol

2-methyl-1-[2-(4-methylsulfanylphenyl)ethylamino]propan-2-ol (PubChem CID 98015373) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylsulfanylphenyl)ethylamino]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylsulfanylphenyl)ethylamino]propan-2-ol
PubChem CID98015373
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name2-methyl-1-[2-(4-methylsulfanylphenyl)ethylamino]propan-2-ol
SMILESCSc1ccc(CCNCC(C)(C)O)cc1
InChIInChI=1S/C13H21NOS/c1-13(2,15)10-14-9-8-11-4-6-12(16-3)7-5-11/h4-7,14-15H,8-10H2,1-3H3
InChIKeyMMOZMUQMVWRWAW-UHFFFAOYSA-N
XLogP2.31
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methylsulfanylphenyl)ethylamino]methanethiol
CID 115228282
N-[2-(4-methylsulfanylphenyl)ethyl]propan-1-amine
CID 64866405
2,2-dimethyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine
CID 115205015
N-ethyl-N'-[2-(4-methylsulfanylphenyl)ethyl]ethane-1,2-diamine
CID 115206026
5-[2-(4-methylsulfanylphenyl)ethylamino]pentan-2-one
CID 115236700
2-methyl-6-(4-methylsulfanylphenyl)hexan-2-ol
CID 98015312
1-(2,2-dimethylpropyl)-3-[2-(4-methylsulfanylphenyl)ethyl]urea
CID 110776095
N-benzyl-2-(4-methylsulfanylphenyl)ethanamine
CID 102197359
N-methyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine
CID 115202135
1-[2-(3-fluorophenyl)ethylamino]-2-methylpropan-2-ol
CID 60885285
1-tert-butyl-3-[2-(4-methylsulfanylphenyl)ethyl]urea
CID 110776093
3-[[2-(4-methylsulfanylphenyl)ethylamino]methyl]cyclobutan-1-amine
CID 115214297

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylsulfanylphenyl)ethylamino]propan-2-ol?
The IUPAC name of 2-methyl-1-[2-(4-methylsulfanylphenyl)ethylamino]propan-2-ol (CID 98015373) is 2-methyl-1-[2-(4-methylsulfanylphenyl)ethylamino]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[2-(4-methylsulfanylphenyl)ethylamino]propan-2-ol?
The canonical SMILES for 2-methyl-1-[2-(4-methylsulfanylphenyl)ethylamino]propan-2-ol is CSc1ccc(CCNCC(C)(C)O)cc1.
What is the InChIKey of 2-methyl-1-[2-(4-methylsulfanylphenyl)ethylamino]propan-2-ol?
The InChIKey is MMOZMUQMVWRWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-13(2,15)10-14-9-8-11-4-6-12(16-3)7-5-11/h4-7,14-15H,8-10H2,1-3H3.
What are the key properties of 2-methyl-1-[2-(4-methylsulfanylphenyl)ethylamino]propan-2-ol?
2-methyl-1-[2-(4-methylsulfanylphenyl)ethylamino]propan-2-ol has a molecular weight of 239.38 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methylsulfanylphenyl)ethylamino]propan-2-ol is sourced from PubChem (CID 98015373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).