N-[(4,5-dibromothiophen-2-yl)methyl]-1-(3-methoxyphenyl)ethanamine

C14H15Br2NOS — CID 102834326

IUPACN-[(4,5-dibromothiophen-2-yl)methyl]-1-(3-methoxyphenyl)ethanamine
SMILESCOc1cccc(C(C)NCc2cc(Br)c(Br)s2)c1
InChIInChI=1S/C14H15Br2NOS/c1-9(10-4-3-5-11(6-10)18-2)17-8-12-7-13(15)14(16)19-12/h3-7,9,17H,8H2,1-2H3
InChIKeyKJAWGIHAQNBNKB-UHFFFAOYSA-N
MW405.16 g/mol
LogP5.13
Rot. Bonds5

About N-[(4,5-dibromothiophen-2-yl)methyl]-1-(3-methoxyphenyl)ethanamine

N-[(4,5-dibromothiophen-2-yl)methyl]-1-(3-methoxyphenyl)ethanamine (PubChem CID 102834326) has the molecular formula C14H15Br2NOS and a molecular weight of 405.16 g/mol. Its IUPAC name is N-[(4,5-dibromothiophen-2-yl)methyl]-1-(3-methoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-[(4,5-dibromothiophen-2-yl)methyl]-1-(3-methoxyphenyl)ethanamine
PubChem CID102834326
Molecular FormulaC14H15Br2NOS
Molecular Weight405.16 g/mol
Exact Mass402.92
IUPAC NameN-[(4,5-dibromothiophen-2-yl)methyl]-1-(3-methoxyphenyl)ethanamine
SMILESCOc1cccc(C(C)NCc2cc(Br)c(Br)s2)c1
InChIInChI=1S/C14H15Br2NOS/c1-9(10-4-3-5-11(6-10)18-2)17-8-12-7-13(15)14(16)19-12/h3-7,9,17H,8H2,1-2H3
InChIKeyKJAWGIHAQNBNKB-UHFFFAOYSA-N
XLogP5.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.16
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-N-[(4,5-dibromothiophen-2-yl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 102836707
(1R)-N-[(2-bromophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376650
1-(3-methoxyphenyl)-N-(thiophen-2-ylmethyl)ethanamine
CID 43204723
(1R)-1-(3-methoxyphenyl)-N-(thiophen-2-ylmethyl)ethanamine
CID 28668693
(1S)-N-[(2-bromo-5-methoxyphenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81354425
(1R)-N-[(3-bromo-4-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376213
4,5-dibromo-N-[(1S)-1-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide
CID 999661
2-bromo-6-[[1-(3-methoxyphenyl)ethylamino]methyl]phenol
CID 61391638
N-[(2-bromo-4-methylphenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 115556675
(1S)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 102836706
(1R)-N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81437346
(1S)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81372922

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-1-(3-methoxyphenyl)ethanamine?
The IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-1-(3-methoxyphenyl)ethanamine (CID 102834326) is N-[(4,5-dibromothiophen-2-yl)methyl]-1-(3-methoxyphenyl)ethanamine.
What is the SMILES notation for N-[(4,5-dibromothiophen-2-yl)methyl]-1-(3-methoxyphenyl)ethanamine?
The canonical SMILES for N-[(4,5-dibromothiophen-2-yl)methyl]-1-(3-methoxyphenyl)ethanamine is COc1cccc(C(C)NCc2cc(Br)c(Br)s2)c1.
What is the InChIKey of N-[(4,5-dibromothiophen-2-yl)methyl]-1-(3-methoxyphenyl)ethanamine?
The InChIKey is KJAWGIHAQNBNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Br2NOS/c1-9(10-4-3-5-11(6-10)18-2)17-8-12-7-13(15)14(16)19-12/h3-7,9,17H,8H2,1-2H3.
What are the key properties of N-[(4,5-dibromothiophen-2-yl)methyl]-1-(3-methoxyphenyl)ethanamine?
N-[(4,5-dibromothiophen-2-yl)methyl]-1-(3-methoxyphenyl)ethanamine has a molecular weight of 405.16 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromothiophen-2-yl)methyl]-1-(3-methoxyphenyl)ethanamine is sourced from PubChem (CID 102834326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).