2-bromo-N-[1-(4-chlorophenyl)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C17H19BrClNS — CID 82686758

IUPAC2-bromo-N-[1-(4-chlorophenyl)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(Cc1ccc(Cl)cc1)NC1CCCc2sc(Br)cc21
InChIInChI=1S/C17H19BrClNS/c1-11(9-12-5-7-13(19)8-6-12)20-15-3-2-4-16-14(15)10-17(18)21-16/h5-8,10-11,15,20H,2-4,9H2,1H3
InChIKeyIGXHVUALKXSYEF-UHFFFAOYSA-N
MW384.77 g/mol
LogP5.76
Rot. Bonds4

About 2-bromo-N-[1-(4-chlorophenyl)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-bromo-N-[1-(4-chlorophenyl)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82686758) has the molecular formula C17H19BrClNS and a molecular weight of 384.77 g/mol. Its IUPAC name is 2-bromo-N-[1-(4-chlorophenyl)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-[1-(4-chlorophenyl)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82686758
Molecular FormulaC17H19BrClNS
Molecular Weight384.77 g/mol
Exact Mass383.01
IUPAC Name2-bromo-N-[1-(4-chlorophenyl)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(Cc1ccc(Cl)cc1)NC1CCCc2sc(Br)cc21
InChIInChI=1S/C17H19BrClNS/c1-11(9-12-5-7-13(19)8-6-12)20-15-3-2-4-16-14(15)10-17(18)21-16/h5-8,10-11,15,20H,2-4,9H2,1H3
InChIKeyIGXHVUALKXSYEF-UHFFFAOYSA-N
XLogP5.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.77
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-bromo-N-[1-(4-chlorophenyl)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine with MolForge

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Related Compounds

2-chloro-N-(1-phenylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689766
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-[1-(2,5-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686178
2-bromo-N-[1-(3,4-dichlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687127
2-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine
CID 82012374
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
N-[1-(4-chlorophenyl)propan-2-yl]cycloheptanamine
CID 43677619
2-bromo-N-(1-imidazol-1-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690014
2-bromo-N-(2,5-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686930
2-bromo-N-(4-methylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689816
2-chloro-N-[1-(4-ethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687400

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(4-chlorophenyl)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-[1-(4-chlorophenyl)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82686758) is 2-bromo-N-[1-(4-chlorophenyl)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-[1-(4-chlorophenyl)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-[1-(4-chlorophenyl)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CC(Cc1ccc(Cl)cc1)NC1CCCc2sc(Br)cc21.
What is the InChIKey of 2-bromo-N-[1-(4-chlorophenyl)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is IGXHVUALKXSYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClNS/c1-11(9-12-5-7-13(19)8-6-12)20-15-3-2-4-16-14(15)10-17(18)21-16/h5-8,10-11,15,20H,2-4,9H2,1H3.
What are the key properties of 2-bromo-N-[1-(4-chlorophenyl)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-[1-(4-chlorophenyl)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 384.77 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(4-chlorophenyl)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82686758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).