2-(4-chlorophenyl)-N-(2-methoxyethyl)-4-methylsulfanylbutan-1-amine

C14H22ClNOS — CID 113474262

IUPAC2-(4-chlorophenyl)-N-(2-methoxyethyl)-4-methylsulfanylbutan-1-amine
SMILESCOCCNCC(CCSC)c1ccc(Cl)cc1
InChIInChI=1S/C14H22ClNOS/c1-17-9-8-16-11-13(7-10-18-2)12-3-5-14(15)6-4-12/h3-6,13,16H,7-11H2,1-2H3
InChIKeyCJDMLQRJSDYDQL-UHFFFAOYSA-N
MW287.86 g/mol
LogP3.41
Rot. Bonds9

About 2-(4-chlorophenyl)-N-(2-methoxyethyl)-4-methylsulfanylbutan-1-amine

2-(4-chlorophenyl)-N-(2-methoxyethyl)-4-methylsulfanylbutan-1-amine (PubChem CID 113474262) has the molecular formula C14H22ClNOS and a molecular weight of 287.86 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-(2-methoxyethyl)-4-methylsulfanylbutan-1-amine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-(2-methoxyethyl)-4-methylsulfanylbutan-1-amine
PubChem CID113474262
Molecular FormulaC14H22ClNOS
Molecular Weight287.86 g/mol
Exact Mass287.11
IUPAC Name2-(4-chlorophenyl)-N-(2-methoxyethyl)-4-methylsulfanylbutan-1-amine
SMILESCOCCNCC(CCSC)c1ccc(Cl)cc1
InChIInChI=1S/C14H22ClNOS/c1-17-9-8-16-11-13(7-10-18-2)12-3-5-14(15)6-4-12/h3-6,13,16H,7-11H2,1-2H3
InChIKeyCJDMLQRJSDYDQL-UHFFFAOYSA-N
XLogP3.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.86
LogP ≤ 53.41
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-(4-chlorophenyl)-N-(2-methoxyethyl)-6-methylheptan-1-amine
CID 83169176
2-(4-chlorophenyl)-N-(2-methoxyethyl)-4-thiophen-3-ylbutan-1-amine
CID 79433559
2-(4-chlorophenyl)-6-methoxy-N-propylhexan-1-amine
CID 104649470
2-(4-chlorophenyl)-4-methoxy-N-methylbutan-1-amine
CID 79441568
4-methoxy-N-(2-methoxyethyl)-2-(4-methylphenyl)butan-1-amine
CID 79437143
2-(4-chlorophenyl)-4-(3-methoxypropoxy)-N-propylbutan-1-amine
CID 103183686
2-(4-chlorophenyl)-N-(2-methoxyethyl)-3-(2-methyl-1,3-thiazol-4-yl)propan-1-amine
CID 79433561
N-(2-methoxyethyl)-2-phenyl-4-(trifluoromethylsulfanyl)butan-1-amine
CID 116617798
N-(2-methoxyethyl)-2-phenylpentan-1-amine
CID 65431371
2-(4-chlorophenyl)-N-propyl-4-(trifluoromethylsulfanyl)butan-1-amine
CID 116617850
3-(4-chlorophenyl)-4-(2-methoxyethylamino)butan-2-one;ethane
CID 143607230
2-(4-bromophenyl)-N-(2-methoxyethyl)-4-propoxybutan-1-amine
CID 106457082

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-(2-methoxyethyl)-4-methylsulfanylbutan-1-amine?
The IUPAC name of 2-(4-chlorophenyl)-N-(2-methoxyethyl)-4-methylsulfanylbutan-1-amine (CID 113474262) is 2-(4-chlorophenyl)-N-(2-methoxyethyl)-4-methylsulfanylbutan-1-amine.
What is the SMILES notation for 2-(4-chlorophenyl)-N-(2-methoxyethyl)-4-methylsulfanylbutan-1-amine?
The canonical SMILES for 2-(4-chlorophenyl)-N-(2-methoxyethyl)-4-methylsulfanylbutan-1-amine is COCCNCC(CCSC)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-(2-methoxyethyl)-4-methylsulfanylbutan-1-amine?
The InChIKey is CJDMLQRJSDYDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNOS/c1-17-9-8-16-11-13(7-10-18-2)12-3-5-14(15)6-4-12/h3-6,13,16H,7-11H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-N-(2-methoxyethyl)-4-methylsulfanylbutan-1-amine?
2-(4-chlorophenyl)-N-(2-methoxyethyl)-4-methylsulfanylbutan-1-amine has a molecular weight of 287.86 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-(2-methoxyethyl)-4-methylsulfanylbutan-1-amine is sourced from PubChem (CID 113474262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).