N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-thiophen-2-ylbutan-1-amine

C16H19BrClNS — CID 82774195

IUPACN-[1-(4-bromo-2-chlorophenyl)ethyl]-1-thiophen-2-ylbutan-1-amine
SMILESCCCC(NC(C)c1ccc(Br)cc1Cl)c1cccs1
InChIInChI=1S/C16H19BrClNS/c1-3-5-15(16-6-4-9-20-16)19-11(2)13-8-7-12(17)10-14(13)18/h4,6-11,15,19H,3,5H2,1-2H3
InChIKeyBUUUPTFBLCNNDI-UHFFFAOYSA-N
MW372.76 g/mol
LogP6.36
Rot. Bonds6

About N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-thiophen-2-ylbutan-1-amine

N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-thiophen-2-ylbutan-1-amine (PubChem CID 82774195) has the molecular formula C16H19BrClNS and a molecular weight of 372.76 g/mol. Its IUPAC name is N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-thiophen-2-ylbutan-1-amine.

Molecular Properties

Compound NameN-[1-(4-bromo-2-chlorophenyl)ethyl]-1-thiophen-2-ylbutan-1-amine
PubChem CID82774195
Molecular FormulaC16H19BrClNS
Molecular Weight372.76 g/mol
Exact Mass371.01
IUPAC NameN-[1-(4-bromo-2-chlorophenyl)ethyl]-1-thiophen-2-ylbutan-1-amine
SMILESCCCC(NC(C)c1ccc(Br)cc1Cl)c1cccs1
InChIInChI=1S/C16H19BrClNS/c1-3-5-15(16-6-4-9-20-16)19-11(2)13-8-7-12(17)10-14(13)18/h4,6-11,15,19H,3,5H2,1-2H3
InChIKeyBUUUPTFBLCNNDI-UHFFFAOYSA-N
XLogP6.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.76
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(4-bromo-2-chlorophenyl)ethyl]hexan-3-amine
CID 82773338
N-[1-(5-bromothiophen-2-yl)ethyl]-1-thiophen-2-ylbutan-1-amine
CID 54962436
N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-thiophen-2-ylbutan-1-amine
CID 83069697
N-[1-(5-chlorothiophen-2-yl)ethyl]-1-thiophen-2-ylbutan-1-amine
CID 54962931
N-[1-(2,4-dibromophenyl)ethyl]-1-phenylbutan-1-amine
CID 60781859
1-(4-bromo-2-chlorophenyl)-N-ethylbutan-1-amine
CID 114981819
1-(4-chlorophenyl)-N-[(1R)-1-thiophen-2-ylethyl]butan-1-amine
CID 81398782
N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-methylpentan-3-amine
CID 82774823
N-[1-(furan-2-yl)ethyl]-1-thiophen-2-ylbutan-1-amine
CID 54962630
1-(4-bromo-2-chlorophenyl)-N'-methyl-N'-(1-thiophen-2-ylethyl)propane-1,3-diamine
CID 82777674
N-[(4-bromo-2-chlorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 115651396
N-[1-(3-bromophenyl)ethyl]-1-thiophen-2-ylpropan-1-amine
CID 43673198

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-thiophen-2-ylbutan-1-amine?
The IUPAC name of N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-thiophen-2-ylbutan-1-amine (CID 82774195) is N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-thiophen-2-ylbutan-1-amine.
What is the SMILES notation for N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-thiophen-2-ylbutan-1-amine?
The canonical SMILES for N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-thiophen-2-ylbutan-1-amine is CCCC(NC(C)c1ccc(Br)cc1Cl)c1cccs1.
What is the InChIKey of N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-thiophen-2-ylbutan-1-amine?
The InChIKey is BUUUPTFBLCNNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClNS/c1-3-5-15(16-6-4-9-20-16)19-11(2)13-8-7-12(17)10-14(13)18/h4,6-11,15,19H,3,5H2,1-2H3.
What are the key properties of N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-thiophen-2-ylbutan-1-amine?
N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-thiophen-2-ylbutan-1-amine has a molecular weight of 372.76 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-thiophen-2-ylbutan-1-amine is sourced from PubChem (CID 82774195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).