2-[2-(4-methylphenoxy)ethylsulfanyl]propan-1-amine

C12H19NOS — CID 66217892

IUPAC2-[2-(4-methylphenoxy)ethylsulfanyl]propan-1-amine
SMILESCc1ccc(OCCSC(C)CN)cc1
InChIInChI=1S/C12H19NOS/c1-10-3-5-12(6-4-10)14-7-8-15-11(2)9-13/h3-6,11H,7-9,13H2,1-2H3
InChIKeyNAZXTVQUDNHREY-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.45
Rot. Bonds6

About 2-[2-(4-methylphenoxy)ethylsulfanyl]propan-1-amine

2-[2-(4-methylphenoxy)ethylsulfanyl]propan-1-amine (PubChem CID 66217892) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 2-[2-(4-methylphenoxy)ethylsulfanyl]propan-1-amine.

Molecular Properties

Compound Name2-[2-(4-methylphenoxy)ethylsulfanyl]propan-1-amine
PubChem CID66217892
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name2-[2-(4-methylphenoxy)ethylsulfanyl]propan-1-amine
SMILESCc1ccc(OCCSC(C)CN)cc1
InChIInChI=1S/C12H19NOS/c1-10-3-5-12(6-4-10)14-7-8-15-11(2)9-13/h3-6,11H,7-9,13H2,1-2H3
InChIKeyNAZXTVQUDNHREY-UHFFFAOYSA-N
XLogP2.45
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.45
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

2-[2-(4-methoxyphenoxy)ethylsulfanyl]propan-1-amine
CID 66218381
2-[2-(4-bromophenoxy)ethylsulfanyl]propan-1-amine
CID 66243938
2-[2-(4-fluorophenoxy)ethylsulfanyl]propan-1-amine
CID 66242289
2-[2-(4-methylphenoxy)ethylsulfanyl]ethanamine
CID 28918398
2-[3-(2,5-dimethylphenoxy)propylsulfanyl]propan-1-amine
CID 66220083
1-bromo-4-(2-butan-2-ylsulfanylethoxy)benzene
CID 60624906
5-(4-methylphenoxy)pentane-2-thiol
CID 57005602
2-(4-methylphenoxy)ethyl carbamodithioate
CID 2294136
4-methyl-2-[(4-methylphenoxy)methyl]pentan-1-amine
CID 117241951
4-[2-(4-aminobutan-2-ylsulfanyl)ethoxy]benzohydrazide
CID 66225349
1-methyl-4-(2-phenylsulfanylethoxy)benzene
CID 21280733
ethane;1-(2-fluoroethoxy)-4-methylbenzene
CID 142309231

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenoxy)ethylsulfanyl]propan-1-amine?
The IUPAC name of 2-[2-(4-methylphenoxy)ethylsulfanyl]propan-1-amine (CID 66217892) is 2-[2-(4-methylphenoxy)ethylsulfanyl]propan-1-amine.
What is the SMILES notation for 2-[2-(4-methylphenoxy)ethylsulfanyl]propan-1-amine?
The canonical SMILES for 2-[2-(4-methylphenoxy)ethylsulfanyl]propan-1-amine is Cc1ccc(OCCSC(C)CN)cc1.
What is the InChIKey of 2-[2-(4-methylphenoxy)ethylsulfanyl]propan-1-amine?
The InChIKey is NAZXTVQUDNHREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-10-3-5-12(6-4-10)14-7-8-15-11(2)9-13/h3-6,11H,7-9,13H2,1-2H3.
What are the key properties of 2-[2-(4-methylphenoxy)ethylsulfanyl]propan-1-amine?
2-[2-(4-methylphenoxy)ethylsulfanyl]propan-1-amine has a molecular weight of 225.36 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenoxy)ethylsulfanyl]propan-1-amine is sourced from PubChem (CID 66217892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).