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

C17H22ClNS — CID 79436514

IUPAC3-(5-chlorothiophen-2-yl)-2-(4-methylphenyl)-N-propylpropan-1-amine
SMILESCCCNCC(Cc1ccc(Cl)s1)c1ccc(C)cc1
InChIInChI=1S/C17H22ClNS/c1-3-10-19-12-15(11-16-8-9-17(18)20-16)14-6-4-13(2)5-7-14/h4-9,15,19H,3,10-12H2,1-2H3
InChIKeyJFXQROAEZKMRHZ-UHFFFAOYSA-N
MW307.89 g/mol
LogP5.04
Rot. Bonds7

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

3-(5-chlorothiophen-2-yl)-2-(4-methylphenyl)-N-propylpropan-1-amine (PubChem CID 79436514) has the molecular formula C17H22ClNS and a molecular weight of 307.89 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)-2-(4-methylphenyl)-N-propylpropan-1-amine.

Molecular Properties

Compound Name3-(5-chlorothiophen-2-yl)-2-(4-methylphenyl)-N-propylpropan-1-amine
PubChem CID79436514
Molecular FormulaC17H22ClNS
Molecular Weight307.89 g/mol
Exact Mass307.12
IUPAC Name3-(5-chlorothiophen-2-yl)-2-(4-methylphenyl)-N-propylpropan-1-amine
SMILESCCCNCC(Cc1ccc(Cl)s1)c1ccc(C)cc1
InChIInChI=1S/C17H22ClNS/c1-3-10-19-12-15(11-16-8-9-17(18)20-16)14-6-4-13(2)5-7-14/h4-9,15,19H,3,10-12H2,1-2H3
InChIKeyJFXQROAEZKMRHZ-UHFFFAOYSA-N
XLogP5.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.89
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)-2-(4-methylphenyl)propan-1-amine
CID 79430687
3-(5-bromothiophen-2-yl)-2-(4-methylphenyl)-N-propylpropan-1-amine
CID 79436176
N-[2-(5-chlorothiophen-2-yl)-1-(4-methylphenyl)ethyl]propan-1-amine
CID 63412241
2-(4-methylphenyl)-N-propyl-3-thiophen-2-ylpropan-1-amine
CID 79436947
2-(4-methylphenyl)-N-propyl-3-(1,3-thiazol-5-yl)propan-1-amine
CID 112644193
1-(5-chlorothiophen-2-yl)-3-(4-methylphenyl)-N-propylpropan-2-amine
CID 63416020
2-(4-chlorophenyl)-N-ethyl-3-(5-ethylthiophen-2-yl)propan-1-amine
CID 79441550
2-(4-methylphenyl)-3-(1-methylpyrazol-3-yl)-N-propylpropan-1-amine
CID 82871414
2-(4-bromophenyl)-3-(2-methyl-1,3-thiazol-5-yl)-N-propylpropan-1-amine
CID 79438116
2-(4-chlorophenyl)-3-(2-fluorophenyl)-N-propylpropan-1-amine
CID 79432118
3-(2,4-dimethylphenyl)-2-phenyl-N-propylpropan-1-amine
CID 81027985
N-[1-(4-bromophenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine
CID 63411936

Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorothiophen-2-yl)-2-(4-methylphenyl)-N-propylpropan-1-amine?
The IUPAC name of 3-(5-chlorothiophen-2-yl)-2-(4-methylphenyl)-N-propylpropan-1-amine (CID 79436514) is 3-(5-chlorothiophen-2-yl)-2-(4-methylphenyl)-N-propylpropan-1-amine.
What is the SMILES notation for 3-(5-chlorothiophen-2-yl)-2-(4-methylphenyl)-N-propylpropan-1-amine?
The canonical SMILES for 3-(5-chlorothiophen-2-yl)-2-(4-methylphenyl)-N-propylpropan-1-amine is CCCNCC(Cc1ccc(Cl)s1)c1ccc(C)cc1.
What is the InChIKey of 3-(5-chlorothiophen-2-yl)-2-(4-methylphenyl)-N-propylpropan-1-amine?
The InChIKey is JFXQROAEZKMRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNS/c1-3-10-19-12-15(11-16-8-9-17(18)20-16)14-6-4-13(2)5-7-14/h4-9,15,19H,3,10-12H2,1-2H3.
What are the key properties of 3-(5-chlorothiophen-2-yl)-2-(4-methylphenyl)-N-propylpropan-1-amine?
3-(5-chlorothiophen-2-yl)-2-(4-methylphenyl)-N-propylpropan-1-amine has a molecular weight of 307.89 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophen-2-yl)-2-(4-methylphenyl)-N-propylpropan-1-amine is sourced from PubChem (CID 79436514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).