3-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)-2-(4-methylphenyl)propan-1-amine

C17H22ClNOS — CID 79430687

IUPAC3-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)-2-(4-methylphenyl)propan-1-amine
SMILESCOCCNCC(Cc1ccc(Cl)s1)c1ccc(C)cc1
InChIInChI=1S/C17H22ClNOS/c1-13-3-5-14(6-4-13)15(12-19-9-10-20-2)11-16-7-8-17(18)21-16/h3-8,15,19H,9-12H2,1-2H3
InChIKeyZYGIMZMWTUYNLR-UHFFFAOYSA-N
MW323.89 g/mol
LogP4.27
Rot. Bonds8

About 3-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)-2-(4-methylphenyl)propan-1-amine

3-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)-2-(4-methylphenyl)propan-1-amine (PubChem CID 79430687) has the molecular formula C17H22ClNOS and a molecular weight of 323.89 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)-2-(4-methylphenyl)propan-1-amine.

Molecular Properties

Compound Name3-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)-2-(4-methylphenyl)propan-1-amine
PubChem CID79430687
Molecular FormulaC17H22ClNOS
Molecular Weight323.89 g/mol
Exact Mass323.11
IUPAC Name3-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)-2-(4-methylphenyl)propan-1-amine
SMILESCOCCNCC(Cc1ccc(Cl)s1)c1ccc(C)cc1
InChIInChI=1S/C17H22ClNOS/c1-13-3-5-14(6-4-13)15(12-19-9-10-20-2)11-16-7-8-17(18)21-16/h3-8,15,19H,9-12H2,1-2H3
InChIKeyZYGIMZMWTUYNLR-UHFFFAOYSA-N
XLogP4.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.89
LogP ≤ 54.27
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-(5-chlorothiophen-2-yl)-2-(4-methylphenyl)-N-propylpropan-1-amine
CID 79436514
3-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)-2-methylpropan-1-amine
CID 62725480
N-(2-methoxyethyl)-2-(4-methylphenyl)-3-(2-methyl-1,3-thiazol-5-yl)propan-1-amine
CID 79430683
4-methoxy-N-(2-methoxyethyl)-2-(4-methylphenyl)butan-1-amine
CID 79437143
N-[(5-chlorothiophen-2-yl)methyl]-2-methoxyethanamine
CID 28565625
3-(5-bromothiophen-2-yl)-2-(4-methylphenyl)-N-propylpropan-1-amine
CID 79436176
2-(4-fluorophenyl)-N-(2-methoxyethyl)-3-(2-methyl-1,3-thiazol-5-yl)propan-1-amine
CID 79433340
N-[2-(5-chlorothiophen-2-yl)-1-(4-methylphenyl)ethyl]propan-1-amine
CID 63412241
2-(4-chlorophenyl)-N-(2-methoxyethyl)-3-(2-methyl-1,3-thiazol-4-yl)propan-1-amine
CID 79433561
3-methoxy-N-methyl-2-(4-methylphenyl)propan-1-amine
CID 103984749
2-(4-chlorophenyl)-N-(2-methoxyethyl)-6-methylheptan-1-amine
CID 83169176
2-(4-chlorophenyl)-N-(2-methoxyethyl)-4-methylsulfanylbutan-1-amine
CID 113474262

Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)-2-(4-methylphenyl)propan-1-amine?
The IUPAC name of 3-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)-2-(4-methylphenyl)propan-1-amine (CID 79430687) is 3-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)-2-(4-methylphenyl)propan-1-amine.
What is the SMILES notation for 3-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)-2-(4-methylphenyl)propan-1-amine?
The canonical SMILES for 3-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)-2-(4-methylphenyl)propan-1-amine is COCCNCC(Cc1ccc(Cl)s1)c1ccc(C)cc1.
What is the InChIKey of 3-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)-2-(4-methylphenyl)propan-1-amine?
The InChIKey is ZYGIMZMWTUYNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNOS/c1-13-3-5-14(6-4-13)15(12-19-9-10-20-2)11-16-7-8-17(18)21-16/h3-8,15,19H,9-12H2,1-2H3.
What are the key properties of 3-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)-2-(4-methylphenyl)propan-1-amine?
3-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)-2-(4-methylphenyl)propan-1-amine has a molecular weight of 323.89 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)-2-(4-methylphenyl)propan-1-amine is sourced from PubChem (CID 79430687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).