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

C14H22ClNS — CID 82689748

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

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

2-chloro-N-(2-methylpentan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82689748) has the molecular formula C14H22ClNS and a molecular weight of 271.86 g/mol. Its IUPAC name is 2-chloro-N-(2-methylpentan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-chloro-N-(2-methylpentan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82689748
Molecular FormulaC14H22ClNS
Molecular Weight271.86 g/mol
Exact Mass271.12
IUPAC Name2-chloro-N-(2-methylpentan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCCC(NC1CCCc2sc(Cl)cc21)C(C)C
InChIInChI=1S/C14H22ClNS/c1-4-11(9(2)3)16-12-6-5-7-13-10(12)8-14(15)17-13/h8-9,11-12,16H,4-7H2,1-3H3
InChIKeyPEIUFZRCYFWYGJ-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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methylpentan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-chloro-N-(2-methylpentan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82689748) is 2-chloro-N-(2-methylpentan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-chloro-N-(2-methylpentan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-chloro-N-(2-methylpentan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CCC(NC1CCCc2sc(Cl)cc21)C(C)C.
What is the InChIKey of 2-chloro-N-(2-methylpentan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is PEIUFZRCYFWYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNS/c1-4-11(9(2)3)16-12-6-5-7-13-10(12)8-14(15)17-13/h8-9,11-12,16H,4-7H2,1-3H3.
What are the key properties of 2-chloro-N-(2-methylpentan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-chloro-N-(2-methylpentan-3-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-(2-methylpentan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82689748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).