2-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-N,1-N-diethylpropane-1,2-diamine

C15H25BrN2S — CID 82690696

IUPAC2-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-N,1-N-diethylpropane-1,2-diamine
SMILESCCN(CC)CC(C)NC1CCCc2sc(Br)cc21
InChIInChI=1S/C15H25BrN2S/c1-4-18(5-2)10-11(3)17-13-7-6-8-14-12(13)9-15(16)19-14/h9,11,13,17H,4-8,10H2,1-3H3
InChIKeyRTGCDECBLVEZOE-UHFFFAOYSA-N
MW345.35 g/mol
LogP4.21
Rot. Bonds6

About 2-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-N,1-N-diethylpropane-1,2-diamine

2-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-N,1-N-diethylpropane-1,2-diamine (PubChem CID 82690696) has the molecular formula C15H25BrN2S and a molecular weight of 345.35 g/mol. Its IUPAC name is 2-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-N,1-N-diethylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-N,1-N-diethylpropane-1,2-diamine
PubChem CID82690696
Molecular FormulaC15H25BrN2S
Molecular Weight345.35 g/mol
Exact Mass344.09
IUPAC Name2-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-N,1-N-diethylpropane-1,2-diamine
SMILESCCN(CC)CC(C)NC1CCCc2sc(Br)cc21
InChIInChI=1S/C15H25BrN2S/c1-4-18(5-2)10-11(3)17-13-7-6-8-14-12(13)9-15(16)19-14/h9,11,13,17H,4-8,10H2,1-3H3
InChIKeyRTGCDECBLVEZOE-UHFFFAOYSA-N
XLogP4.21
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-N,1-N-diethylpropane-1,2-diamine with MolForge

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Related Compounds

2-bromo-N-[1-(4-chlorophenyl)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686758
2-bromo-N-(1-imidazol-1-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690014
2-bromo-N-octan-4-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 106023399
2-bromo-N-(4-methylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689816
3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]pentanenitrile
CID 82690628
2-bromo-N-[(1R)-1-(2-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82695855
2-chloro-N-pentan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687335
2-bromo-N-[1-(2,5-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686178
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686630
3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-methoxybutan-1-ol
CID 114151388
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

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-N,1-N-diethylpropane-1,2-diamine?
The IUPAC name of 2-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-N,1-N-diethylpropane-1,2-diamine (CID 82690696) is 2-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-N,1-N-diethylpropane-1,2-diamine.
What is the SMILES notation for 2-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-N,1-N-diethylpropane-1,2-diamine?
The canonical SMILES for 2-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-N,1-N-diethylpropane-1,2-diamine is CCN(CC)CC(C)NC1CCCc2sc(Br)cc21.
What is the InChIKey of 2-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-N,1-N-diethylpropane-1,2-diamine?
The InChIKey is RTGCDECBLVEZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN2S/c1-4-18(5-2)10-11(3)17-13-7-6-8-14-12(13)9-15(16)19-14/h9,11,13,17H,4-8,10H2,1-3H3.
What are the key properties of 2-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-N,1-N-diethylpropane-1,2-diamine?
2-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-N,1-N-diethylpropane-1,2-diamine has a molecular weight of 345.35 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-N,1-N-diethylpropane-1,2-diamine is sourced from PubChem (CID 82690696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).