2-bromo-N-octan-4-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C16H26BrNS — CID 106023399

IUPAC2-bromo-N-octan-4-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCCCCC(CCC)NC1CCCc2sc(Br)cc21
InChIInChI=1S/C16H26BrNS/c1-3-5-8-12(7-4-2)18-14-9-6-10-15-13(14)11-16(17)19-15/h11-12,14,18H,3-10H2,1-2H3
InChIKeyYWNLABBMGRYHHN-UHFFFAOYSA-N
MW344.36 g/mol
LogP5.84
Rot. Bonds7

About 2-bromo-N-octan-4-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-bromo-N-octan-4-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 106023399) has the molecular formula C16H26BrNS and a molecular weight of 344.36 g/mol. Its IUPAC name is 2-bromo-N-octan-4-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-octan-4-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID106023399
Molecular FormulaC16H26BrNS
Molecular Weight344.36 g/mol
Exact Mass343.10
IUPAC Name2-bromo-N-octan-4-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCCCCC(CCC)NC1CCCc2sc(Br)cc21
InChIInChI=1S/C16H26BrNS/c1-3-5-8-12(7-4-2)18-14-9-6-10-15-13(14)11-16(17)19-15/h11-12,14,18H,3-10H2,1-2H3
InChIKeyYWNLABBMGRYHHN-UHFFFAOYSA-N
XLogP5.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.36
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-bromo-N-octan-4-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine with MolForge

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Launch Full Analysis

Related Compounds

3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]pentanenitrile
CID 82690628
3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-methoxybutan-1-ol
CID 114151388
2-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-N,1-N-diethylpropane-1,2-diamine
CID 82690696
2-bromo-N-(4-methylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689816
2-chloro-N-pentan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687335
3-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]pentan-1-ol
CID 82690364
2-bromo-N-(4-ethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689671
2-bromo-N-[(1S)-1-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82010853
2-bromo-N-(4-propoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82010961
2-bromo-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687505
2-bromo-N-(1-imidazol-1-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690014
1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-ethylpentan-2-ol
CID 106284632

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-octan-4-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-octan-4-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 106023399) is 2-bromo-N-octan-4-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-octan-4-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-octan-4-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CCCCC(CCC)NC1CCCc2sc(Br)cc21.
What is the InChIKey of 2-bromo-N-octan-4-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is YWNLABBMGRYHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNS/c1-3-5-8-12(7-4-2)18-14-9-6-10-15-13(14)11-16(17)19-15/h11-12,14,18H,3-10H2,1-2H3.
What are the key properties of 2-bromo-N-octan-4-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-octan-4-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 344.36 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-octan-4-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 106023399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).