2-(4-chlorophenyl)-N-(2-methoxyethyl)-4-thiophen-3-ylbutan-1-amine

C17H22ClNOS — CID 79433559

IUPAC2-(4-chlorophenyl)-N-(2-methoxyethyl)-4-thiophen-3-ylbutan-1-amine
SMILESCOCCNCC(CCc1ccsc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H22ClNOS/c1-20-10-9-19-12-16(3-2-14-8-11-21-13-14)15-4-6-17(18)7-5-15/h4-8,11,13,16,19H,2-3,9-10,12H2,1H3
InChIKeyOQVBXYWHGWQWLF-UHFFFAOYSA-N
MW323.89 g/mol
LogP4.35
Rot. Bonds9

About 2-(4-chlorophenyl)-N-(2-methoxyethyl)-4-thiophen-3-ylbutan-1-amine

2-(4-chlorophenyl)-N-(2-methoxyethyl)-4-thiophen-3-ylbutan-1-amine (PubChem CID 79433559) has the molecular formula C17H22ClNOS and a molecular weight of 323.89 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-(2-methoxyethyl)-4-thiophen-3-ylbutan-1-amine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-(2-methoxyethyl)-4-thiophen-3-ylbutan-1-amine
PubChem CID79433559
Molecular FormulaC17H22ClNOS
Molecular Weight323.89 g/mol
Exact Mass323.11
IUPAC Name2-(4-chlorophenyl)-N-(2-methoxyethyl)-4-thiophen-3-ylbutan-1-amine
SMILESCOCCNCC(CCc1ccsc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H22ClNOS/c1-20-10-9-19-12-16(3-2-14-8-11-21-13-14)15-4-6-17(18)7-5-15/h4-8,11,13,16,19H,2-3,9-10,12H2,1H3
InChIKeyOQVBXYWHGWQWLF-UHFFFAOYSA-N
XLogP4.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.89
LogP ≤ 54.35
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-methylsulfanylbutan-1-amine
CID 113474262
2-(4-chlorophenyl)-N-propyl-3-thiophen-3-ylpropan-1-amine
CID 79438121
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
1-(2-methoxyethylamino)-3-methyl-5-thiophen-3-ylpentan-3-ol
CID 66003686
N-tert-butyl-2-(4-fluorophenyl)-4-thiophen-3-ylbutan-1-amine
CID 79431603
2-(4-fluorophenyl)-N-(2-methoxyethyl)-4-thiophen-2-ylbutan-1-amine
CID 79433328
N-(2-methoxyethyl)-2-phenylpentan-1-amine
CID 65431371

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-(2-methoxyethyl)-4-thiophen-3-ylbutan-1-amine?
The IUPAC name of 2-(4-chlorophenyl)-N-(2-methoxyethyl)-4-thiophen-3-ylbutan-1-amine (CID 79433559) is 2-(4-chlorophenyl)-N-(2-methoxyethyl)-4-thiophen-3-ylbutan-1-amine.
What is the SMILES notation for 2-(4-chlorophenyl)-N-(2-methoxyethyl)-4-thiophen-3-ylbutan-1-amine?
The canonical SMILES for 2-(4-chlorophenyl)-N-(2-methoxyethyl)-4-thiophen-3-ylbutan-1-amine is COCCNCC(CCc1ccsc1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-(2-methoxyethyl)-4-thiophen-3-ylbutan-1-amine?
The InChIKey is OQVBXYWHGWQWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNOS/c1-20-10-9-19-12-16(3-2-14-8-11-21-13-14)15-4-6-17(18)7-5-15/h4-8,11,13,16,19H,2-3,9-10,12H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-N-(2-methoxyethyl)-4-thiophen-3-ylbutan-1-amine?
2-(4-chlorophenyl)-N-(2-methoxyethyl)-4-thiophen-3-ylbutan-1-amine has a molecular weight of 323.89 g/mol, XLogP of 4.35, 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-thiophen-3-ylbutan-1-amine is sourced from PubChem (CID 79433559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).