2-bromo-N-(3-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C15H22BrNS — CID 82687386

IUPAC2-bromo-N-(3-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC1CCCC(NC2CCCc3sc(Br)cc32)C1
InChIInChI=1S/C15H22BrNS/c1-10-4-2-5-11(8-10)17-13-6-3-7-14-12(13)9-15(16)18-14/h9-11,13,17H,2-8H2,1H3
InChIKeyINNCXEVJGIKFFC-UHFFFAOYSA-N
MW328.32 g/mol
LogP5.06
Rot. Bonds2

About 2-bromo-N-(3-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-bromo-N-(3-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82687386) has the molecular formula C15H22BrNS and a molecular weight of 328.32 g/mol. Its IUPAC name is 2-bromo-N-(3-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-(3-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82687386
Molecular FormulaC15H22BrNS
Molecular Weight328.32 g/mol
Exact Mass327.07
IUPAC Name2-bromo-N-(3-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC1CCCC(NC2CCCc3sc(Br)cc32)C1
InChIInChI=1S/C15H22BrNS/c1-10-4-2-5-11(8-10)17-13-6-3-7-14-12(13)9-15(16)18-14/h9-11,13,17H,2-8H2,1H3
InChIKeyINNCXEVJGIKFFC-UHFFFAOYSA-N
XLogP5.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.32
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-(3-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82687386) is 2-bromo-N-(3-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-(3-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-(3-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CC1CCCC(NC2CCCc3sc(Br)cc32)C1.
What is the InChIKey of 2-bromo-N-(3-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is INNCXEVJGIKFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNS/c1-10-4-2-5-11(8-10)17-13-6-3-7-14-12(13)9-15(16)18-14/h9-11,13,17H,2-8H2,1H3.
What are the key properties of 2-bromo-N-(3-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-(3-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 328.32 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82687386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).