N-[(4-bromo-5-methylthiophen-2-yl)-(2,4,6-trimethylphenyl)methyl]ethanamine

C17H22BrNS — CID 102827722

IUPACN-[(4-bromo-5-methylthiophen-2-yl)-(2,4,6-trimethylphenyl)methyl]ethanamine
SMILESCCNC(c1cc(Br)c(C)s1)c1c(C)cc(C)cc1C
InChIInChI=1S/C17H22BrNS/c1-6-19-17(15-9-14(18)13(5)20-15)16-11(3)7-10(2)8-12(16)4/h7-9,17,19H,6H2,1-5H3
InChIKeyWGJAMOMCWHNRLZ-UHFFFAOYSA-N
MW352.34 g/mol
LogP5.44
Rot. Bonds4

About N-[(4-bromo-5-methylthiophen-2-yl)-(2,4,6-trimethylphenyl)methyl]ethanamine

N-[(4-bromo-5-methylthiophen-2-yl)-(2,4,6-trimethylphenyl)methyl]ethanamine (PubChem CID 102827722) has the molecular formula C17H22BrNS and a molecular weight of 352.34 g/mol. Its IUPAC name is N-[(4-bromo-5-methylthiophen-2-yl)-(2,4,6-trimethylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-5-methylthiophen-2-yl)-(2,4,6-trimethylphenyl)methyl]ethanamine
PubChem CID102827722
Molecular FormulaC17H22BrNS
Molecular Weight352.34 g/mol
Exact Mass351.07
IUPAC NameN-[(4-bromo-5-methylthiophen-2-yl)-(2,4,6-trimethylphenyl)methyl]ethanamine
SMILESCCNC(c1cc(Br)c(C)s1)c1c(C)cc(C)cc1C
InChIInChI=1S/C17H22BrNS/c1-6-19-17(15-9-14(18)13(5)20-15)16-11(3)7-10(2)8-12(16)4/h7-9,17,19H,6H2,1-5H3
InChIKeyWGJAMOMCWHNRLZ-UHFFFAOYSA-N
XLogP5.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.34
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromo-5-methylthiophen-2-yl)-(2-bromophenyl)methyl]ethanamine
CID 102827553
N-[(4,5-dibromothiophen-2-yl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 80533963
N-[(2-bromo-5-methylphenyl)-(2,4,6-trimethylphenyl)methyl]ethanamine
CID 81110085
N-[(4-bromo-5-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 102827561
N-[(4-bromo-5-methylthiophen-2-yl)-(3-ethylthiophen-2-yl)methyl]ethanamine
CID 102827672
N-[(4-bromo-5-methylthiophen-2-yl)-(2-methylsulfanylphenyl)methyl]ethanamine
CID 102827690
N-[(4-bromo-5-methylthiophen-2-yl)-(2,3-difluorophenyl)methyl]ethanamine
CID 102827536
N-[(2,5-dibromo-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 81472935
N-[(3-bromo-5-methylphenyl)-(4-bromo-5-methylthiophen-2-yl)methyl]propan-1-amine
CID 102827845
N-[(4-bromo-5-methylthiophen-2-yl)-(4-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 102827490
N-[(5-bromo-2-methylphenyl)-(2,4,6-trimethylphenyl)methyl]ethanamine
CID 65308141
N-[(4,5-dibromothiophen-2-yl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine
CID 80533918

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)-(2,4,6-trimethylphenyl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)-(2,4,6-trimethylphenyl)methyl]ethanamine (CID 102827722) is N-[(4-bromo-5-methylthiophen-2-yl)-(2,4,6-trimethylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-5-methylthiophen-2-yl)-(2,4,6-trimethylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-5-methylthiophen-2-yl)-(2,4,6-trimethylphenyl)methyl]ethanamine is CCNC(c1cc(Br)c(C)s1)c1c(C)cc(C)cc1C.
What is the InChIKey of N-[(4-bromo-5-methylthiophen-2-yl)-(2,4,6-trimethylphenyl)methyl]ethanamine?
The InChIKey is WGJAMOMCWHNRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNS/c1-6-19-17(15-9-14(18)13(5)20-15)16-11(3)7-10(2)8-12(16)4/h7-9,17,19H,6H2,1-5H3.
What are the key properties of N-[(4-bromo-5-methylthiophen-2-yl)-(2,4,6-trimethylphenyl)methyl]ethanamine?
N-[(4-bromo-5-methylthiophen-2-yl)-(2,4,6-trimethylphenyl)methyl]ethanamine has a molecular weight of 352.34 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-methylthiophen-2-yl)-(2,4,6-trimethylphenyl)methyl]ethanamine is sourced from PubChem (CID 102827722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).