N-[(4-bromo-2,5-dimethylphenyl)-(4-methylsulfanylphenyl)methyl]ethanamine

C18H22BrNS — CID 79212882

IUPACN-[(4-bromo-2,5-dimethylphenyl)-(4-methylsulfanylphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(SC)cc1)c1cc(C)c(Br)cc1C
InChIInChI=1S/C18H22BrNS/c1-5-20-18(14-6-8-15(21-4)9-7-14)16-10-13(3)17(19)11-12(16)2/h6-11,18,20H,5H2,1-4H3
InChIKeyKCNXBQFSLJLWNC-UHFFFAOYSA-N
MW364.35 g/mol
LogP5.49
Rot. Bonds5

About N-[(4-bromo-2,5-dimethylphenyl)-(4-methylsulfanylphenyl)methyl]ethanamine

N-[(4-bromo-2,5-dimethylphenyl)-(4-methylsulfanylphenyl)methyl]ethanamine (PubChem CID 79212882) has the molecular formula C18H22BrNS and a molecular weight of 364.35 g/mol. Its IUPAC name is N-[(4-bromo-2,5-dimethylphenyl)-(4-methylsulfanylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-2,5-dimethylphenyl)-(4-methylsulfanylphenyl)methyl]ethanamine
PubChem CID79212882
Molecular FormulaC18H22BrNS
Molecular Weight364.35 g/mol
Exact Mass363.07
IUPAC NameN-[(4-bromo-2,5-dimethylphenyl)-(4-methylsulfanylphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(SC)cc1)c1cc(C)c(Br)cc1C
InChIInChI=1S/C18H22BrNS/c1-5-20-18(14-6-8-15(21-4)9-7-14)16-10-13(3)17(19)11-12(16)2/h6-11,18,20H,5H2,1-4H3
InChIKeyKCNXBQFSLJLWNC-UHFFFAOYSA-N
XLogP5.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.35
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine
CID 103220364
N-[(5-bromo-2-methylthiophen-3-yl)-(4-methylsulfanylphenyl)methyl]ethanamine
CID 79214557
N-[(3-bromo-4-fluorophenyl)-(4-methylsulfanylphenyl)methyl]ethanamine
CID 79747602
N-[(2,5-dibromo-4-methylphenyl)-(4-iodophenyl)methyl]ethanamine
CID 81473949
N-[(4-methylsulfanylphenyl)-(2,4,6-trimethylphenyl)methyl]ethanamine
CID 79212673
N-[(4-bromo-2,5-dimethylphenyl)-(2-fluoro-3-methylphenyl)methyl]ethanamine
CID 81482342
N-[(2-chloro-4,5-difluorophenyl)-(4-methylsulfanylphenyl)methyl]ethanamine
CID 107476445
N-[(3-bromo-4-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]ethanamine
CID 79212535
N-[(4-bromo-5-chlorothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]ethanamine
CID 102828671
N-[(4-bromo-2,5-dimethylphenyl)-(5-ethylfuran-2-yl)methyl]ethanamine
CID 79096339
N-[(3-bromo-4-methylphenyl)-(2-chloro-5-fluorophenyl)methyl]ethanamine
CID 105397062
N-[(5-fluoro-2-methylphenyl)-(4-fluorophenyl)methyl]ethanamine
CID 62388086

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2,5-dimethylphenyl)-(4-methylsulfanylphenyl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-2,5-dimethylphenyl)-(4-methylsulfanylphenyl)methyl]ethanamine (CID 79212882) is N-[(4-bromo-2,5-dimethylphenyl)-(4-methylsulfanylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-2,5-dimethylphenyl)-(4-methylsulfanylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-2,5-dimethylphenyl)-(4-methylsulfanylphenyl)methyl]ethanamine is CCNC(c1ccc(SC)cc1)c1cc(C)c(Br)cc1C.
What is the InChIKey of N-[(4-bromo-2,5-dimethylphenyl)-(4-methylsulfanylphenyl)methyl]ethanamine?
The InChIKey is KCNXBQFSLJLWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNS/c1-5-20-18(14-6-8-15(21-4)9-7-14)16-10-13(3)17(19)11-12(16)2/h6-11,18,20H,5H2,1-4H3.
What are the key properties of N-[(4-bromo-2,5-dimethylphenyl)-(4-methylsulfanylphenyl)methyl]ethanamine?
N-[(4-bromo-2,5-dimethylphenyl)-(4-methylsulfanylphenyl)methyl]ethanamine has a molecular weight of 364.35 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2,5-dimethylphenyl)-(4-methylsulfanylphenyl)methyl]ethanamine is sourced from PubChem (CID 79212882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).