2-(4-methylsulfanylphenoxy)-N-propan-2-ylpropan-1-amine

C13H21NOS — CID 63648603

IUPAC2-(4-methylsulfanylphenoxy)-N-propan-2-ylpropan-1-amine
SMILESCSc1ccc(OC(C)CNC(C)C)cc1
InChIInChI=1S/C13H21NOS/c1-10(2)14-9-11(3)15-12-5-7-13(16-4)8-6-12/h5-8,10-11,14H,9H2,1-4H3
InChIKeyKFKJXVALYXXLDI-UHFFFAOYSA-N
MW239.38 g/mol
LogP3.17
Rot. Bonds6

About 2-(4-methylsulfanylphenoxy)-N-propan-2-ylpropan-1-amine

2-(4-methylsulfanylphenoxy)-N-propan-2-ylpropan-1-amine (PubChem CID 63648603) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 2-(4-methylsulfanylphenoxy)-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name2-(4-methylsulfanylphenoxy)-N-propan-2-ylpropan-1-amine
PubChem CID63648603
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name2-(4-methylsulfanylphenoxy)-N-propan-2-ylpropan-1-amine
SMILESCSc1ccc(OC(C)CNC(C)C)cc1
InChIInChI=1S/C13H21NOS/c1-10(2)14-9-11(3)15-12-5-7-13(16-4)8-6-12/h5-8,10-11,14H,9H2,1-4H3
InChIKeyKFKJXVALYXXLDI-UHFFFAOYSA-N
XLogP3.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenoxy)-N-propan-2-ylpropan-1-amine
CID 62454236
4-(4-methylsulfanylphenoxy)-N-propylpentan-1-amine
CID 63647563
4-(4-methylsulfanylphenoxy)pentanehydrazide
CID 55246737
1-(4-methylsulfanylphenyl)-2-(propan-2-ylamino)ethanol;hydrochloride
CID 172687995
N-(2-methylpropyl)-2-(4-methylsulfanylphenoxy)pentan-1-amine
CID 83044384
2-(4-chloro-3-ethylphenoxy)-N-propan-2-ylpropan-1-amine
CID 55076773
2-(3-ethoxyphenoxy)-N-propan-2-ylpropan-1-amine
CID 62440452
N-[2-[1-(4-methylsulfanylphenoxy)cyclobutyl]ethyl]propan-2-amine
CID 103274070
2-(2,3,4,5,6-pentafluorophenoxy)-N-propan-2-ylpropan-1-amine
CID 62584714
2-[3-(methoxymethyl)phenoxy]-N-propan-2-ylpropan-1-amine
CID 63986199
N-propan-2-yl-2-[3-(trifluoromethyl)phenoxy]propan-1-amine
CID 62456493
N-(2-phenoxypropyl)butan-2-amine
CID 54802133

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylphenoxy)-N-propan-2-ylpropan-1-amine?
The IUPAC name of 2-(4-methylsulfanylphenoxy)-N-propan-2-ylpropan-1-amine (CID 63648603) is 2-(4-methylsulfanylphenoxy)-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 2-(4-methylsulfanylphenoxy)-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 2-(4-methylsulfanylphenoxy)-N-propan-2-ylpropan-1-amine is CSc1ccc(OC(C)CNC(C)C)cc1.
What is the InChIKey of 2-(4-methylsulfanylphenoxy)-N-propan-2-ylpropan-1-amine?
The InChIKey is KFKJXVALYXXLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-10(2)14-9-11(3)15-12-5-7-13(16-4)8-6-12/h5-8,10-11,14H,9H2,1-4H3.
What are the key properties of 2-(4-methylsulfanylphenoxy)-N-propan-2-ylpropan-1-amine?
2-(4-methylsulfanylphenoxy)-N-propan-2-ylpropan-1-amine has a molecular weight of 239.38 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylphenoxy)-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 63648603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).