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

C15H17Br2NS — CID 105018887

IUPACN-[(4,5-dibromothiophen-2-yl)-(3-ethylphenyl)methyl]ethanamine
SMILESCCNC(c1cccc(CC)c1)c1cc(Br)c(Br)s1
InChIInChI=1S/C15H17Br2NS/c1-3-10-6-5-7-11(8-10)14(18-4-2)13-9-12(16)15(17)19-13/h5-9,14,18H,3-4H2,1-2H3
InChIKeyKLBHJJWLDZTYRB-UHFFFAOYSA-N
MW403.18 g/mol
LogP5.53
Rot. Bonds5

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

N-[(4,5-dibromothiophen-2-yl)-(3-ethylphenyl)methyl]ethanamine (PubChem CID 105018887) has the molecular formula C15H17Br2NS and a molecular weight of 403.18 g/mol. Its IUPAC name is N-[(4,5-dibromothiophen-2-yl)-(3-ethylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4,5-dibromothiophen-2-yl)-(3-ethylphenyl)methyl]ethanamine
PubChem CID105018887
Molecular FormulaC15H17Br2NS
Molecular Weight403.18 g/mol
Exact Mass400.94
IUPAC NameN-[(4,5-dibromothiophen-2-yl)-(3-ethylphenyl)methyl]ethanamine
SMILESCCNC(c1cccc(CC)c1)c1cc(Br)c(Br)s1
InChIInChI=1S/C15H17Br2NS/c1-3-10-6-5-7-11(8-10)14(18-4-2)13-9-12(16)15(17)19-13/h5-9,14,18H,3-4H2,1-2H3
InChIKeyKLBHJJWLDZTYRB-UHFFFAOYSA-N
XLogP5.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.18
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4,5-dibromothiophen-2-yl)-phenylmethyl]ethanamine
CID 80533895
N-[(4,5-dibromothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine
CID 80533737
N-[(3-bromo-4-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 80536183
N-[(4,5-dibromothiophen-2-yl)-(2,6-dichlorophenyl)methyl]ethanamine
CID 80533967
N-[(3-ethylphenyl)-(2-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 114031688
N-[(4,5-dibromothiophen-2-yl)-(3,5-dichlorophenyl)methyl]ethanamine
CID 80533941
N-[(4,5-dibromothiophen-2-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]ethanamine
CID 80534031
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-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 81284616
N-[(4-chloro-3-methoxyphenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 105007128
1-(4,5-dibromothiophen-2-yl)-1-(4-ethylphenyl)-N-methylmethanamine
CID 80532956

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromothiophen-2-yl)-(3-ethylphenyl)methyl]ethanamine?
The IUPAC name of N-[(4,5-dibromothiophen-2-yl)-(3-ethylphenyl)methyl]ethanamine (CID 105018887) is N-[(4,5-dibromothiophen-2-yl)-(3-ethylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(4,5-dibromothiophen-2-yl)-(3-ethylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(4,5-dibromothiophen-2-yl)-(3-ethylphenyl)methyl]ethanamine is CCNC(c1cccc(CC)c1)c1cc(Br)c(Br)s1.
What is the InChIKey of N-[(4,5-dibromothiophen-2-yl)-(3-ethylphenyl)methyl]ethanamine?
The InChIKey is KLBHJJWLDZTYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br2NS/c1-3-10-6-5-7-11(8-10)14(18-4-2)13-9-12(16)15(17)19-13/h5-9,14,18H,3-4H2,1-2H3.
What are the key properties of N-[(4,5-dibromothiophen-2-yl)-(3-ethylphenyl)methyl]ethanamine?
N-[(4,5-dibromothiophen-2-yl)-(3-ethylphenyl)methyl]ethanamine has a molecular weight of 403.18 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromothiophen-2-yl)-(3-ethylphenyl)methyl]ethanamine is sourced from PubChem (CID 105018887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).