N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-(4-methylsulfanylphenyl)ethanamine

C17H19BrClNS — CID 82777077

IUPACN-[1-(4-bromo-2-chlorophenyl)ethyl]-1-(4-methylsulfanylphenyl)ethanamine
SMILESCSc1ccc(C(C)NC(C)c2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C17H19BrClNS/c1-11(13-4-7-15(21-3)8-5-13)20-12(2)16-9-6-14(18)10-17(16)19/h4-12,20H,1-3H3
InChIKeyPESHCHBYMNTRSK-UHFFFAOYSA-N
MW384.77 g/mol
LogP6.24
Rot. Bonds5

About N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-(4-methylsulfanylphenyl)ethanamine

N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-(4-methylsulfanylphenyl)ethanamine (PubChem CID 82777077) has the molecular formula C17H19BrClNS and a molecular weight of 384.77 g/mol. Its IUPAC name is N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-(4-methylsulfanylphenyl)ethanamine.

Molecular Properties

Compound NameN-[1-(4-bromo-2-chlorophenyl)ethyl]-1-(4-methylsulfanylphenyl)ethanamine
PubChem CID82777077
Molecular FormulaC17H19BrClNS
Molecular Weight384.77 g/mol
Exact Mass383.01
IUPAC NameN-[1-(4-bromo-2-chlorophenyl)ethyl]-1-(4-methylsulfanylphenyl)ethanamine
SMILESCSc1ccc(C(C)NC(C)c2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C17H19BrClNS/c1-11(13-4-7-15(21-3)8-5-13)20-12(2)16-9-6-14(18)10-17(16)19/h4-12,20H,1-3H3
InChIKeyPESHCHBYMNTRSK-UHFFFAOYSA-N
XLogP6.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.77
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R)-1-(4-bromophenyl)ethyl]-1-(4-methylsulfanylphenyl)ethanamine
CID 81355164
1-(4-bromo-2-chlorophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]ethanamine
CID 114158485
(1S)-N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-(3-chlorophenyl)ethanamine
CID 82773741
N-[1-(4-chlorophenyl)ethyl]-1-(4-methylsulfanylphenyl)ethanamine
CID 43107996
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 43766668
1-(4-bromo-2-chlorophenyl)-N-[1-(5-methylthiophen-2-yl)ethyl]ethanamine
CID 82773617
(1S)-N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 82963738
1-(4-bromo-2-chlorophenyl)-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]ethanamine
CID 82774817
3-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-methylsulfanylbutan-1-ol
CID 106159083
N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-methylpentan-3-amine
CID 82774823
(1R)-N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-cyclohexylethanamine
CID 82773268
(1S)-1-(4-bromophenyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]ethanamine
CID 81354920

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-(4-methylsulfanylphenyl)ethanamine?
The IUPAC name of N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-(4-methylsulfanylphenyl)ethanamine (CID 82777077) is N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-(4-methylsulfanylphenyl)ethanamine.
What is the SMILES notation for N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-(4-methylsulfanylphenyl)ethanamine?
The canonical SMILES for N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-(4-methylsulfanylphenyl)ethanamine is CSc1ccc(C(C)NC(C)c2ccc(Br)cc2Cl)cc1.
What is the InChIKey of N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-(4-methylsulfanylphenyl)ethanamine?
The InChIKey is PESHCHBYMNTRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClNS/c1-11(13-4-7-15(21-3)8-5-13)20-12(2)16-9-6-14(18)10-17(16)19/h4-12,20H,1-3H3.
What are the key properties of N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-(4-methylsulfanylphenyl)ethanamine?
N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-(4-methylsulfanylphenyl)ethanamine has a molecular weight of 384.77 g/mol, XLogP of 6.24, 5 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-(4-methylsulfanylphenyl)ethanamine is sourced from PubChem (CID 82777077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).