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

C16H24BrNS — CID 82689671

IUPAC2-bromo-N-(4-ethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCCC1CCC(NC2CCCc3sc(Br)cc32)CC1
InChIInChI=1S/C16H24BrNS/c1-2-11-6-8-12(9-7-11)18-14-4-3-5-15-13(14)10-16(17)19-15/h10-12,14,18H,2-9H2,1H3
InChIKeyVFEJDUJRTYLWSY-UHFFFAOYSA-N
MW342.35 g/mol
LogP5.45
Rot. Bonds3

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

2-bromo-N-(4-ethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82689671) has the molecular formula C16H24BrNS and a molecular weight of 342.35 g/mol. Its IUPAC name is 2-bromo-N-(4-ethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-(4-ethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82689671
Molecular FormulaC16H24BrNS
Molecular Weight342.35 g/mol
Exact Mass341.08
IUPAC Name2-bromo-N-(4-ethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCCC1CCC(NC2CCCc3sc(Br)cc32)CC1
InChIInChI=1S/C16H24BrNS/c1-2-11-6-8-12(9-7-11)18-14-4-3-5-15-13(14)10-16(17)19-15/h10-12,14,18H,2-9H2,1H3
InChIKeyVFEJDUJRTYLWSY-UHFFFAOYSA-N
XLogP5.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.35
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-bromo-N-(4-ethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine with MolForge

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Related Compounds

2-bromo-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686248
N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrrolidin-3-amine
CID 82690392
N-cyclopropyl-2-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 83910674
2-bromo-N-(1,1-dioxothian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686399
3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]cyclobutan-1-ol
CID 82690357
2-bromo-N-(3-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687386
2-bromo-N-[(3-methylcyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 107411876
5-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-1-methylpiperidin-2-one
CID 82690207
2-chloro-N-(4-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686258
4-N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)cyclohexane-1,4-diamine
CID 82689761
2-bromo-N-(2-methylcyclopropyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 130572660
2-bromo-N-(oxan-4-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690341

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-ethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-(4-ethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82689671) is 2-bromo-N-(4-ethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-(4-ethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-(4-ethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CCC1CCC(NC2CCCc3sc(Br)cc32)CC1.
What is the InChIKey of 2-bromo-N-(4-ethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is VFEJDUJRTYLWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNS/c1-2-11-6-8-12(9-7-11)18-14-4-3-5-15-13(14)10-16(17)19-15/h10-12,14,18H,2-9H2,1H3.
What are the key properties of 2-bromo-N-(4-ethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-(4-ethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 342.35 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-ethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82689671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).