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

C14H17Br2NOS — CID 80533918

IUPACN-[(4,5-dibromothiophen-2-yl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine
SMILESCCNC(c1cc(Br)c(Br)s1)c1c(C)oc(C)c1C
InChIInChI=1S/C14H17Br2NOS/c1-5-17-13(11-6-10(15)14(16)19-11)12-7(2)8(3)18-9(12)4/h6,13,17H,5H2,1-4H3
InChIKeyUJJKHSSCGDUNQB-UHFFFAOYSA-N
MW407.17 g/mol
LogP5.49
Rot. Bonds4

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

N-[(4,5-dibromothiophen-2-yl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine (PubChem CID 80533918) has the molecular formula C14H17Br2NOS and a molecular weight of 407.17 g/mol. Its IUPAC name is N-[(4,5-dibromothiophen-2-yl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4,5-dibromothiophen-2-yl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine
PubChem CID80533918
Molecular FormulaC14H17Br2NOS
Molecular Weight407.17 g/mol
Exact Mass404.94
IUPAC NameN-[(4,5-dibromothiophen-2-yl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine
SMILESCCNC(c1cc(Br)c(Br)s1)c1c(C)oc(C)c1C
InChIInChI=1S/C14H17Br2NOS/c1-5-17-13(11-6-10(15)14(16)19-11)12-7(2)8(3)18-9(12)4/h6,13,17H,5H2,1-4H3
InChIKeyUJJKHSSCGDUNQB-UHFFFAOYSA-N
XLogP5.49
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.17
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 80533892
N-[(4,5-dibromothiophen-2-yl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 80533963
N-[(4,5-dibromothiophen-2-yl)-(2,6-dichlorophenyl)methyl]ethanamine
CID 80533967
N-[(3-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 106945020
N-[(4,5-dibromothiophen-2-yl)-phenylmethyl]ethanamine
CID 80533895
N-[(5-bromothiophen-2-yl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 80533919
N-[(4,5-dibromothiophen-2-yl)-(2-methylphenyl)methyl]ethanamine
CID 80533829
N-[(4,5-dibromothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine
CID 80533737
N-[(4,5-dibromothiophen-2-yl)-(3,5-dichlorophenyl)methyl]ethanamine
CID 80533941
N-[1-benzofuran-2-yl-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 105044180
N-[(4-bromo-5-methylthiophen-2-yl)-(2,4,6-trimethylphenyl)methyl]ethanamine
CID 102827722
N-[(3-bromo-4-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 80536183

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromothiophen-2-yl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine?
The IUPAC name of N-[(4,5-dibromothiophen-2-yl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine (CID 80533918) is N-[(4,5-dibromothiophen-2-yl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4,5-dibromothiophen-2-yl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(4,5-dibromothiophen-2-yl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine is CCNC(c1cc(Br)c(Br)s1)c1c(C)oc(C)c1C.
What is the InChIKey of N-[(4,5-dibromothiophen-2-yl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine?
The InChIKey is UJJKHSSCGDUNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2NOS/c1-5-17-13(11-6-10(15)14(16)19-11)12-7(2)8(3)18-9(12)4/h6,13,17H,5H2,1-4H3.
What are the key properties of N-[(4,5-dibromothiophen-2-yl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine?
N-[(4,5-dibromothiophen-2-yl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine has a molecular weight of 407.17 g/mol, XLogP of 5.49, 4 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)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine is sourced from PubChem (CID 80533918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).