2-[(2-chlorophenyl)methyl]-N-propyl-4-thiophen-2-ylbutan-1-amine

C18H24ClNS — CID 63775947

IUPAC2-[(2-chlorophenyl)methyl]-N-propyl-4-thiophen-2-ylbutan-1-amine
SMILESCCCNCC(CCc1cccs1)Cc1ccccc1Cl
InChIInChI=1S/C18H24ClNS/c1-2-11-20-14-15(9-10-17-7-5-12-21-17)13-16-6-3-4-8-18(16)19/h3-8,12,15,20H,2,9-11,13-14H2,1H3
InChIKeyCGUJBOWFVSXTGI-UHFFFAOYSA-N
MW321.92 g/mol
LogP5.19
Rot. Bonds9

About 2-[(2-chlorophenyl)methyl]-N-propyl-4-thiophen-2-ylbutan-1-amine

2-[(2-chlorophenyl)methyl]-N-propyl-4-thiophen-2-ylbutan-1-amine (PubChem CID 63775947) has the molecular formula C18H24ClNS and a molecular weight of 321.92 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-N-propyl-4-thiophen-2-ylbutan-1-amine.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-N-propyl-4-thiophen-2-ylbutan-1-amine
PubChem CID63775947
Molecular FormulaC18H24ClNS
Molecular Weight321.92 g/mol
Exact Mass321.13
IUPAC Name2-[(2-chlorophenyl)methyl]-N-propyl-4-thiophen-2-ylbutan-1-amine
SMILESCCCNCC(CCc1cccs1)Cc1ccccc1Cl
InChIInChI=1S/C18H24ClNS/c1-2-11-20-14-15(9-10-17-7-5-12-21-17)13-16-6-3-4-8-18(16)19/h3-8,12,15,20H,2,9-11,13-14H2,1H3
InChIKeyCGUJBOWFVSXTGI-UHFFFAOYSA-N
XLogP5.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.92
LogP ≤ 55.19
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

2-ethyl-N-propyl-4-thiophen-2-ylbutan-1-amine
CID 63774829
2-[(2-chlorophenyl)methyl]-N-ethyl-3-thiophen-2-ylpropan-1-amine
CID 62515283
2-[(2-chlorophenyl)methyl]-4-thiophen-2-ylbutan-1-amine
CID 63774826
2-[(2-chlorophenyl)methyl]-N-propylnonan-1-amine
CID 63520885
2-[(2-chlorophenyl)methyl]-4-methylsulfanyl-N-propylbutan-1-amine
CID 113474189
2-[(2-bromophenyl)methyl]-N-ethyl-4-thiophen-2-ylbutan-1-amine
CID 63773561
1-(2-chlorophenyl)-N-propyl-3-thiophen-2-ylpropan-1-amine
CID 63775444
2-[(3-chloro-2-fluorophenyl)methyl]-N-propylpentan-1-amine
CID 102858667
2-[(2-chlorophenyl)methyl]-3-(2-methyl-1,3-thiazol-5-yl)-N-propylpropan-1-amine
CID 63020323
2-[(2-chlorophenyl)methyl]-3-thiophen-2-ylpropan-1-amine
CID 62528407
N-[2-(2-chlorophenyl)-1-thiophen-2-ylethyl]propan-1-amine
CID 43495939
N-[[3-chloro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine
CID 115953152

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-N-propyl-4-thiophen-2-ylbutan-1-amine?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-N-propyl-4-thiophen-2-ylbutan-1-amine (CID 63775947) is 2-[(2-chlorophenyl)methyl]-N-propyl-4-thiophen-2-ylbutan-1-amine.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-N-propyl-4-thiophen-2-ylbutan-1-amine?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-N-propyl-4-thiophen-2-ylbutan-1-amine is CCCNCC(CCc1cccs1)Cc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-N-propyl-4-thiophen-2-ylbutan-1-amine?
The InChIKey is CGUJBOWFVSXTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNS/c1-2-11-20-14-15(9-10-17-7-5-12-21-17)13-16-6-3-4-8-18(16)19/h3-8,12,15,20H,2,9-11,13-14H2,1H3.
What are the key properties of 2-[(2-chlorophenyl)methyl]-N-propyl-4-thiophen-2-ylbutan-1-amine?
2-[(2-chlorophenyl)methyl]-N-propyl-4-thiophen-2-ylbutan-1-amine has a molecular weight of 321.92 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-N-propyl-4-thiophen-2-ylbutan-1-amine is sourced from PubChem (CID 63775947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).