2-bromo-N-[1-(3,4-dichlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C16H16BrCl2NS — CID 82687127

IUPAC2-bromo-N-[1-(3,4-dichlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(NC1CCCc2sc(Br)cc21)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H16BrCl2NS/c1-9(10-5-6-12(18)13(19)7-10)20-14-3-2-4-15-11(14)8-16(17)21-15/h5-9,14,20H,2-4H2,1H3
InChIKeyLZGJYXNNOHSZCD-UHFFFAOYSA-N
MW405.19 g/mol
LogP6.55
Rot. Bonds3

About 2-bromo-N-[1-(3,4-dichlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-bromo-N-[1-(3,4-dichlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82687127) has the molecular formula C16H16BrCl2NS and a molecular weight of 405.19 g/mol. Its IUPAC name is 2-bromo-N-[1-(3,4-dichlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-[1-(3,4-dichlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82687127
Molecular FormulaC16H16BrCl2NS
Molecular Weight405.19 g/mol
Exact Mass402.96
IUPAC Name2-bromo-N-[1-(3,4-dichlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(NC1CCCc2sc(Br)cc21)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H16BrCl2NS/c1-9(10-5-6-12(18)13(19)7-10)20-14-3-2-4-15-11(14)8-16(17)21-15/h5-9,14,20H,2-4H2,1H3
InChIKeyLZGJYXNNOHSZCD-UHFFFAOYSA-N
XLogP6.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.19
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-bromo-N-[1-(3,4-dichlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine with MolForge

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Related Compounds

2-bromo-N-[(1S)-1-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82010853
2-bromo-N-[(1R)-1-pyridin-3-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82696788
N-[1-(3,4-dichlorophenyl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43111218
2-chloro-N-(1-pyridin-4-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686741
2-bromo-N-[(1R)-1-(2-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82695855
2-chloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82010747
2-chloro-N-[1-(4-ethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687400
4-[1-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]benzonitrile
CID 82686782
2-bromo-N-[1-(4-chlorophenyl)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686758
N-[1-(3-chloro-4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840260
2-bromo-N-[1-(2,5-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686178
N-[1-(3-bromophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687055

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(3,4-dichlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-[1-(3,4-dichlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82687127) is 2-bromo-N-[1-(3,4-dichlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-[1-(3,4-dichlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-[1-(3,4-dichlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CC(NC1CCCc2sc(Br)cc21)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-bromo-N-[1-(3,4-dichlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is LZGJYXNNOHSZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrCl2NS/c1-9(10-5-6-12(18)13(19)7-10)20-14-3-2-4-15-11(14)8-16(17)21-15/h5-9,14,20H,2-4H2,1H3.
What are the key properties of 2-bromo-N-[1-(3,4-dichlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-[1-(3,4-dichlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 405.19 g/mol, XLogP of 6.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(3,4-dichlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82687127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).