2-chloro-N-pentan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C13H20ClNS — CID 82687335

IUPAC2-chloro-N-pentan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCCCC(C)NC1CCCc2sc(Cl)cc21
InChIInChI=1S/C13H20ClNS/c1-3-5-9(2)15-11-6-4-7-12-10(11)8-13(14)16-12/h8-9,11,15H,3-7H2,1-2H3
InChIKeyRFUZLKMSDNMYPH-UHFFFAOYSA-N
MW257.83 g/mol
LogP4.56
Rot. Bonds4

About 2-chloro-N-pentan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-chloro-N-pentan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82687335) has the molecular formula C13H20ClNS and a molecular weight of 257.83 g/mol. Its IUPAC name is 2-chloro-N-pentan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-chloro-N-pentan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82687335
Molecular FormulaC13H20ClNS
Molecular Weight257.83 g/mol
Exact Mass257.10
IUPAC Name2-chloro-N-pentan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCCCC(C)NC1CCCc2sc(Cl)cc21
InChIInChI=1S/C13H20ClNS/c1-3-5-9(2)15-11-6-4-7-12-10(11)8-13(14)16-12/h8-9,11,15H,3-7H2,1-2H3
InChIKeyRFUZLKMSDNMYPH-UHFFFAOYSA-N
XLogP4.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.83
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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-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-chloro-N-[1-(4-ethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687400
2-chloro-N-[1-(5-methylthiophen-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690616
2-chloro-N-(1-pyridin-4-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686741
N-butan-2-yl-3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide
CID 82689739
2-chloro-N-(4-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686258
5-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpentan-1-ol
CID 106157693
2-chloro-N-[1-(2,4-dimethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82011620
2-chloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82010747

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-pentan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-chloro-N-pentan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82687335) is 2-chloro-N-pentan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-chloro-N-pentan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-chloro-N-pentan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CCCC(C)NC1CCCc2sc(Cl)cc21.
What is the InChIKey of 2-chloro-N-pentan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is RFUZLKMSDNMYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNS/c1-3-5-9(2)15-11-6-4-7-12-10(11)8-13(14)16-12/h8-9,11,15H,3-7H2,1-2H3.
What are the key properties of 2-chloro-N-pentan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-chloro-N-pentan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 257.83 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-pentan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82687335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).