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

C16H20BrNOS — CID 102833535

IUPACN-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-ethoxyphenyl)ethanamine
SMILESCCOc1ccc(C(C)NCc2cc(Br)c(C)s2)cc1
InChIInChI=1S/C16H20BrNOS/c1-4-19-14-7-5-13(6-8-14)11(2)18-10-15-9-16(17)12(3)20-15/h5-9,11,18H,4,10H2,1-3H3
InChIKeyVVVHCEKOCCCILG-UHFFFAOYSA-N
MW354.31 g/mol
LogP5.07
Rot. Bonds6

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

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-ethoxyphenyl)ethanamine (PubChem CID 102833535) has the molecular formula C16H20BrNOS and a molecular weight of 354.31 g/mol. Its IUPAC name is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-ethoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-ethoxyphenyl)ethanamine
PubChem CID102833535
Molecular FormulaC16H20BrNOS
Molecular Weight354.31 g/mol
Exact Mass353.04
IUPAC NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-ethoxyphenyl)ethanamine
SMILESCCOc1ccc(C(C)NCc2cc(Br)c(C)s2)cc1
InChIInChI=1S/C16H20BrNOS/c1-4-19-14-7-5-13(6-8-14)11(2)18-10-15-9-16(17)12(3)20-15/h5-9,11,18H,4,10H2,1-3H3
InChIKeyVVVHCEKOCCCILG-UHFFFAOYSA-N
XLogP5.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.31
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 102836706
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-ethoxyaniline
CID 102830088
1-(4-ethoxyphenyl)-N-[(5-ethylthiophen-2-yl)methyl]ethanamine
CID 62345553
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(3,4-dimethoxyphenyl)ethanamine
CID 102834807
4-[1-[(4-bromo-5-methylthiophen-2-yl)methylamino]ethyl]benzenesulfonamide
CID 102832081
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine
CID 102836556
(1S)-N-[(4,5-dibromothiophen-2-yl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 102836707
(1S)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(3-bromophenyl)ethanamine
CID 102836741
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(2,5-dimethylphenyl)ethanamine
CID 102833458
(1R)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-pyridin-3-ylethanamine
CID 102836873
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,5-diethoxyaniline
CID 102830232
N-[(4-bromo-5-methylthiophen-2-yl)methyl]pentan-2-amine
CID 102830099

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-ethoxyphenyl)ethanamine?
The IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-ethoxyphenyl)ethanamine (CID 102833535) is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-ethoxyphenyl)ethanamine.
What is the SMILES notation for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-ethoxyphenyl)ethanamine?
The canonical SMILES for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-ethoxyphenyl)ethanamine is CCOc1ccc(C(C)NCc2cc(Br)c(C)s2)cc1.
What is the InChIKey of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-ethoxyphenyl)ethanamine?
The InChIKey is VVVHCEKOCCCILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNOS/c1-4-19-14-7-5-13(6-8-14)11(2)18-10-15-9-16(17)12(3)20-15/h5-9,11,18H,4,10H2,1-3H3.
What are the key properties of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-ethoxyphenyl)ethanamine?
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-ethoxyphenyl)ethanamine has a molecular weight of 354.31 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-ethoxyphenyl)ethanamine is sourced from PubChem (CID 102833535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).