2-chloro-N-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C17H20ClNS — CID 82687709

IUPAC2-chloro-N-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(C)c1ccc(NC2CCCc3sc(Cl)cc32)cc1
InChIInChI=1S/C17H20ClNS/c1-11(2)12-6-8-13(9-7-12)19-15-4-3-5-16-14(15)10-17(18)20-16/h6-11,15,19H,3-5H2,1-2H3
InChIKeyXHPUCIVTNRNFDI-UHFFFAOYSA-N
MW305.87 g/mol
LogP6.01
Rot. Bonds3

About 2-chloro-N-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-chloro-N-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82687709) has the molecular formula C17H20ClNS and a molecular weight of 305.87 g/mol. Its IUPAC name is 2-chloro-N-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-chloro-N-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82687709
Molecular FormulaC17H20ClNS
Molecular Weight305.87 g/mol
Exact Mass305.10
IUPAC Name2-chloro-N-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(C)c1ccc(NC2CCCc3sc(Cl)cc32)cc1
InChIInChI=1S/C17H20ClNS/c1-11(2)12-6-8-13(9-7-12)19-15-4-3-5-16-14(15)10-17(18)20-16/h6-11,15,19H,3-5H2,1-2H3
InChIKeyXHPUCIVTNRNFDI-UHFFFAOYSA-N
XLogP6.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.87
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-chloro-N-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82687709) is 2-chloro-N-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-chloro-N-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-chloro-N-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CC(C)c1ccc(NC2CCCc3sc(Cl)cc32)cc1.
What is the InChIKey of 2-chloro-N-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is XHPUCIVTNRNFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNS/c1-11(2)12-6-8-13(9-7-12)19-15-4-3-5-16-14(15)10-17(18)20-16/h6-11,15,19H,3-5H2,1-2H3.
What are the key properties of 2-chloro-N-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-chloro-N-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 305.87 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82687709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).