2-chloro-N-(3-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C14H22ClNS — CID 82690469

IUPAC2-chloro-N-(3-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCCC(C)C(C)NC1CCCc2sc(Cl)cc21
InChIInChI=1S/C14H22ClNS/c1-4-9(2)10(3)16-12-6-5-7-13-11(12)8-14(15)17-13/h8-10,12,16H,4-7H2,1-3H3
InChIKeyVQDIXWYGXRBZOJ-UHFFFAOYSA-N
MW271.86 g/mol
LogP4.80
Rot. Bonds4

About 2-chloro-N-(3-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-chloro-N-(3-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82690469) has the molecular formula C14H22ClNS and a molecular weight of 271.86 g/mol. Its IUPAC name is 2-chloro-N-(3-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-chloro-N-(3-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82690469
Molecular FormulaC14H22ClNS
Molecular Weight271.86 g/mol
Exact Mass271.12
IUPAC Name2-chloro-N-(3-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCCC(C)C(C)NC1CCCc2sc(Cl)cc21
InChIInChI=1S/C14H22ClNS/c1-4-9(2)10(3)16-12-6-5-7-13-11(12)8-14(15)17-13/h8-10,12,16H,4-7H2,1-3H3
InChIKeyVQDIXWYGXRBZOJ-UHFFFAOYSA-N
XLogP4.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.86
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-chloro-N-(3-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine with MolForge

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Launch Full Analysis

Related Compounds

2-chloro-N-(2-methylpentan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689748
2-chloro-N-pentan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687335
(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-phenylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689766
2-chloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82010747
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
2-chloro-N-[(1R)-1-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82010979
2-chloro-N-(1-methoxybutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81252708
2-chloro-N-[1-(2,4-dimethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82011620
2-chloro-N-(1-cyclopropylbutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81251862

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-chloro-N-(3-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82690469) is 2-chloro-N-(3-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-chloro-N-(3-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-chloro-N-(3-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CCC(C)C(C)NC1CCCc2sc(Cl)cc21.
What is the InChIKey of 2-chloro-N-(3-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is VQDIXWYGXRBZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNS/c1-4-9(2)10(3)16-12-6-5-7-13-11(12)8-14(15)17-13/h8-10,12,16H,4-7H2,1-3H3.
What are the key properties of 2-chloro-N-(3-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-chloro-N-(3-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 271.86 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82690469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).