N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(2,5-dimethylphenyl)ethanamine

C16H20BrNS — CID 102833458

IUPACN-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(2,5-dimethylphenyl)ethanamine
SMILESCc1ccc(C)c(C(C)NCc2cc(Br)c(C)s2)c1
InChIInChI=1S/C16H20BrNS/c1-10-5-6-11(2)15(7-10)12(3)18-9-14-8-16(17)13(4)19-14/h5-8,12,18H,9H2,1-4H3
InChIKeyIGSZATPFZFIXLQ-UHFFFAOYSA-N
MW338.31 g/mol
LogP5.29
Rot. Bonds4

About N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(2,5-dimethylphenyl)ethanamine

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(2,5-dimethylphenyl)ethanamine (PubChem CID 102833458) has the molecular formula C16H20BrNS and a molecular weight of 338.31 g/mol. Its IUPAC name is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(2,5-dimethylphenyl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(2,5-dimethylphenyl)ethanamine
PubChem CID102833458
Molecular FormulaC16H20BrNS
Molecular Weight338.31 g/mol
Exact Mass337.05
IUPAC NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(2,5-dimethylphenyl)ethanamine
SMILESCc1ccc(C)c(C(C)NCc2cc(Br)c(C)s2)c1
InChIInChI=1S/C16H20BrNS/c1-10-5-6-11(2)15(7-10)12(3)18-9-14-8-16(17)13(4)19-14/h5-8,12,18H,9H2,1-4H3
InChIKeyIGSZATPFZFIXLQ-UHFFFAOYSA-N
XLogP5.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.31
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4,5-dimethylthiophen-2-yl)methyl]-1-(2-methoxy-5-methylphenyl)ethanamine
CID 65246138
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine
CID 102836556
N-[(2-bromo-5-fluorophenyl)methyl]-1-(2,5-dimethylphenyl)ethanamine
CID 61015592
(1S)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(3-bromophenyl)ethanamine
CID 102836741
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-ethoxyphenyl)ethanamine
CID 102833535
N-[(4-bromo-5-methylthiophen-2-yl)methyl]pentan-2-amine
CID 102830099
N-[(2-bromo-5-chlorophenyl)methyl]-1-(2,5-dimethylphenyl)ethanamine
CID 66160523
(1S)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 102836706
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(3,4-dimethoxyphenyl)ethanamine
CID 102834807
2-[(4-bromo-5-methylthiophen-2-yl)methylamino]propan-1-ol
CID 102831611
(1R)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-pyridin-3-ylethanamine
CID 102836873
4-[1-[(4-bromo-5-methylthiophen-2-yl)methylamino]ethyl]benzenesulfonamide
CID 102832081

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(2,5-dimethylphenyl)ethanamine?
The IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(2,5-dimethylphenyl)ethanamine (CID 102833458) is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(2,5-dimethylphenyl)ethanamine.
What is the SMILES notation for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(2,5-dimethylphenyl)ethanamine?
The canonical SMILES for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(2,5-dimethylphenyl)ethanamine is Cc1ccc(C)c(C(C)NCc2cc(Br)c(C)s2)c1.
What is the InChIKey of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(2,5-dimethylphenyl)ethanamine?
The InChIKey is IGSZATPFZFIXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNS/c1-10-5-6-11(2)15(7-10)12(3)18-9-14-8-16(17)13(4)19-14/h5-8,12,18H,9H2,1-4H3.
What are the key properties of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(2,5-dimethylphenyl)ethanamine?
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(2,5-dimethylphenyl)ethanamine has a molecular weight of 338.31 g/mol, XLogP of 5.29, 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)methyl]-1-(2,5-dimethylphenyl)ethanamine is sourced from PubChem (CID 102833458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).