2-chloro-N-[1-(2,4-dimethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C18H22ClNS — CID 82011620

IUPAC2-chloro-N-[1-(2,4-dimethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCc1ccc(C(C)NC2CCCc3sc(Cl)cc32)c(C)c1
InChIInChI=1S/C18H22ClNS/c1-11-7-8-14(12(2)9-11)13(3)20-16-5-4-6-17-15(16)10-18(19)21-17/h7-10,13,16,20H,4-6H2,1-3H3
InChIKeyCKQVBQTUAKRDOI-UHFFFAOYSA-N
MW319.90 g/mol
LogP5.75
Rot. Bonds3

About 2-chloro-N-[1-(2,4-dimethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-chloro-N-[1-(2,4-dimethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82011620) has the molecular formula C18H22ClNS and a molecular weight of 319.90 g/mol. Its IUPAC name is 2-chloro-N-[1-(2,4-dimethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-chloro-N-[1-(2,4-dimethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82011620
Molecular FormulaC18H22ClNS
Molecular Weight319.90 g/mol
Exact Mass319.12
IUPAC Name2-chloro-N-[1-(2,4-dimethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCc1ccc(C(C)NC2CCCc3sc(Cl)cc32)c(C)c1
InChIInChI=1S/C18H22ClNS/c1-11-7-8-14(12(2)9-11)13(3)20-16-5-4-6-17-15(16)10-18(19)21-17/h7-10,13,16,20H,4-6H2,1-3H3
InChIKeyCKQVBQTUAKRDOI-UHFFFAOYSA-N
XLogP5.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.90
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-chloro-N-[1-(2,4-dimethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(2,4-dimethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-chloro-N-[1-(2,4-dimethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82011620) is 2-chloro-N-[1-(2,4-dimethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-chloro-N-[1-(2,4-dimethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-chloro-N-[1-(2,4-dimethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Cc1ccc(C(C)NC2CCCc3sc(Cl)cc32)c(C)c1.
What is the InChIKey of 2-chloro-N-[1-(2,4-dimethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is CKQVBQTUAKRDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNS/c1-11-7-8-14(12(2)9-11)13(3)20-16-5-4-6-17-15(16)10-18(19)21-17/h7-10,13,16,20H,4-6H2,1-3H3.
What are the key properties of 2-chloro-N-[1-(2,4-dimethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-chloro-N-[1-(2,4-dimethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 319.90 g/mol, XLogP of 5.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(2,4-dimethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82011620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).