1-[4-bromo-2-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine

C17H19BrClNS — CID 103288726

IUPAC1-[4-bromo-2-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(Br)cc1SCc1ccccc1Cl
InChIInChI=1S/C17H19BrClNS/c1-3-20-12(2)15-9-8-14(18)10-17(15)21-11-13-6-4-5-7-16(13)19/h4-10,12,20H,3,11H2,1-2H3
InChIKeyOWYKPNZQCUJMDU-UHFFFAOYSA-N
MW384.77 g/mol
LogP6.07
Rot. Bonds6

About 1-[4-bromo-2-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine

1-[4-bromo-2-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine (PubChem CID 103288726) has the molecular formula C17H19BrClNS and a molecular weight of 384.77 g/mol. Its IUPAC name is 1-[4-bromo-2-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine
PubChem CID103288726
Molecular FormulaC17H19BrClNS
Molecular Weight384.77 g/mol
Exact Mass383.01
IUPAC Name1-[4-bromo-2-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(Br)cc1SCc1ccccc1Cl
InChIInChI=1S/C17H19BrClNS/c1-3-20-12(2)15-9-8-14(18)10-17(15)21-11-13-6-4-5-7-16(13)19/h4-10,12,20H,3,11H2,1-2H3
InChIKeyOWYKPNZQCUJMDU-UHFFFAOYSA-N
XLogP6.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.77
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-2-propan-2-ylsulfanylphenyl)-N-ethylethanamine
CID 82969763
1-[4-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]-N-ethylethanamine
CID 82969017
N-[1-[4-bromo-2-(2-chlorophenyl)sulfanylphenyl]ethyl]propan-1-amine
CID 82955742
1-[4-bromo-2-(cyclopentylmethylsulfanyl)phenyl]-N-ethylethanamine
CID 82970000
1-[2-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine
CID 103288708
2-[[1-(4-bromo-2-chlorophenyl)ethylamino]methyl]phenol
CID 114331621
1-(4-bromo-2-chlorophenyl)-N-[(2-methylphenyl)methyl]ethanamine
CID 82774819
1-(4-bromo-2-pyridin-4-ylsulfanylphenyl)-N-ethylethanamine
CID 82969170
1-[2-chloro-4-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine
CID 103288710
1-[4-bromo-2-(3-chloro-2-fluorophenoxy)phenyl]-N-ethylethanamine
CID 116689275
4-bromo-2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]phenol
CID 103578117
1-(4-bromo-2-cyclohexylsulfanylphenyl)-N-ethylethanamine
CID 82968989

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine?
The IUPAC name of 1-[4-bromo-2-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine (CID 103288726) is 1-[4-bromo-2-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[4-bromo-2-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine?
The canonical SMILES for 1-[4-bromo-2-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine is CCNC(C)c1ccc(Br)cc1SCc1ccccc1Cl.
What is the InChIKey of 1-[4-bromo-2-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine?
The InChIKey is OWYKPNZQCUJMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClNS/c1-3-20-12(2)15-9-8-14(18)10-17(15)21-11-13-6-4-5-7-16(13)19/h4-10,12,20H,3,11H2,1-2H3.
What are the key properties of 1-[4-bromo-2-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine?
1-[4-bromo-2-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine has a molecular weight of 384.77 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine is sourced from PubChem (CID 103288726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).