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

C18H22ClNS — CID 82687400

IUPAC2-chloro-N-[1-(4-ethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCCc1ccc(C(C)NC2CCCc3sc(Cl)cc32)cc1
InChIInChI=1S/C18H22ClNS/c1-3-13-7-9-14(10-8-13)12(2)20-16-5-4-6-17-15(16)11-18(19)21-17/h7-12,16,20H,3-6H2,1-2H3
InChIKeyMDXHUPJXHIUACU-UHFFFAOYSA-N
MW319.90 g/mol
LogP5.69
Rot. Bonds4

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

2-chloro-N-[1-(4-ethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82687400) has the molecular formula C18H22ClNS and a molecular weight of 319.90 g/mol. Its IUPAC name is 2-chloro-N-[1-(4-ethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-chloro-N-[1-(4-ethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82687400
Molecular FormulaC18H22ClNS
Molecular Weight319.90 g/mol
Exact Mass319.12
IUPAC Name2-chloro-N-[1-(4-ethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCCc1ccc(C(C)NC2CCCc3sc(Cl)cc32)cc1
InChIInChI=1S/C18H22ClNS/c1-3-13-7-9-14(10-8-13)12(2)20-16-5-4-6-17-15(16)11-18(19)21-17/h7-12,16,20H,3-6H2,1-2H3
InChIKeyMDXHUPJXHIUACU-UHFFFAOYSA-N
XLogP5.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.90
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Launch Full Analysis

Related Compounds

2-chloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82010747
2-chloro-N-(1-pyridin-4-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686741
4-[1-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]benzonitrile
CID 82686782
N-[1-(4-bromophenyl)ethyl]-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81251736
2-chloro-N-pentan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687335
2-chloro-N-(2-methylpentan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689748
2-chloro-N-(3-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690469
2-chloro-N-[1-(5-methylthiophen-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690616
2-chloro-N-(1-phenylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689766
(2R)-2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol
CID 104868746
2-bromo-N-[1-(3,4-dichlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687127
2-chloro-N-[1-(2,4-dimethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82011620

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(4-ethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-chloro-N-[1-(4-ethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82687400) is 2-chloro-N-[1-(4-ethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-chloro-N-[1-(4-ethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-chloro-N-[1-(4-ethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CCc1ccc(C(C)NC2CCCc3sc(Cl)cc32)cc1.
What is the InChIKey of 2-chloro-N-[1-(4-ethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is MDXHUPJXHIUACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNS/c1-3-13-7-9-14(10-8-13)12(2)20-16-5-4-6-17-15(16)11-18(19)21-17/h7-12,16,20H,3-6H2,1-2H3.
What are the key properties of 2-chloro-N-[1-(4-ethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-chloro-N-[1-(4-ethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 319.90 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(4-ethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82687400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).