2-methyl-3-[2-(3-methylphenoxy)ethylsulfanyl]propan-1-amine

C13H21NOS — CID 66224960

IUPAC2-methyl-3-[2-(3-methylphenoxy)ethylsulfanyl]propan-1-amine
SMILESCc1cccc(OCCSCC(C)CN)c1
InChIInChI=1S/C13H21NOS/c1-11-4-3-5-13(8-11)15-6-7-16-10-12(2)9-14/h3-5,8,12H,6-7,9-10,14H2,1-2H3
InChIKeyVVBYKLOOSAZKPR-UHFFFAOYSA-N
MW239.38 g/mol
LogP2.70
Rot. Bonds7

About 2-methyl-3-[2-(3-methylphenoxy)ethylsulfanyl]propan-1-amine

2-methyl-3-[2-(3-methylphenoxy)ethylsulfanyl]propan-1-amine (PubChem CID 66224960) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 2-methyl-3-[2-(3-methylphenoxy)ethylsulfanyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-3-[2-(3-methylphenoxy)ethylsulfanyl]propan-1-amine
PubChem CID66224960
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name2-methyl-3-[2-(3-methylphenoxy)ethylsulfanyl]propan-1-amine
SMILESCc1cccc(OCCSCC(C)CN)c1
InChIInChI=1S/C13H21NOS/c1-11-4-3-5-13(8-11)15-6-7-16-10-12(2)9-14/h3-5,8,12H,6-7,9-10,14H2,1-2H3
InChIKeyVVBYKLOOSAZKPR-UHFFFAOYSA-N
XLogP2.70
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-amino-2-methylpropyl)sulfanylethoxy]benzohydrazide
CID 66224722
(2S)-2-methyl-3-(3-methylphenoxy)propan-1-amine
CID 93237376
[3-[2-[(3-methylphenyl)methylsulfanyl]ethoxy]phenyl]methanamine
CID 62770390
3-[2-(2-methylpropylsulfanyl)ethoxy]aniline
CID 43366405
3-[3-(2,5-dimethylphenoxy)propylsulfanyl]-2-methylpropan-1-amine
CID 66226314
3-[3-(3-methylphenoxy)propylsulfanyl]butan-1-amine
CID 66229530
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
1-[2-(3-chlorophenoxy)ethylsulfanyl]propan-2-amine
CID 66219215
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
2-methyl-6-[2-(3-methylphenoxy)ethylsulfanyl]aniline
CID 79147343
3-[2-(3-hydroxy-2-methylpropyl)sulfanylethoxy]benzoic acid
CID 66103284
5-amino-N,4-dimethyl-N-[2-(3-methylphenoxy)ethyl]pentanamide
CID 82011195

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(3-methylphenoxy)ethylsulfanyl]propan-1-amine?
The IUPAC name of 2-methyl-3-[2-(3-methylphenoxy)ethylsulfanyl]propan-1-amine (CID 66224960) is 2-methyl-3-[2-(3-methylphenoxy)ethylsulfanyl]propan-1-amine.
What is the SMILES notation for 2-methyl-3-[2-(3-methylphenoxy)ethylsulfanyl]propan-1-amine?
The canonical SMILES for 2-methyl-3-[2-(3-methylphenoxy)ethylsulfanyl]propan-1-amine is Cc1cccc(OCCSCC(C)CN)c1.
What is the InChIKey of 2-methyl-3-[2-(3-methylphenoxy)ethylsulfanyl]propan-1-amine?
The InChIKey is VVBYKLOOSAZKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-11-4-3-5-13(8-11)15-6-7-16-10-12(2)9-14/h3-5,8,12H,6-7,9-10,14H2,1-2H3.
What are the key properties of 2-methyl-3-[2-(3-methylphenoxy)ethylsulfanyl]propan-1-amine?
2-methyl-3-[2-(3-methylphenoxy)ethylsulfanyl]propan-1-amine has a molecular weight of 239.38 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(3-methylphenoxy)ethylsulfanyl]propan-1-amine is sourced from PubChem (CID 66224960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).