N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-3-ylethanamine

C15H18BrNO2S — CID 62840115

IUPACN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-3-ylethanamine
SMILESCOc1cc(CNC(C)c2ccsc2)cc(Br)c1OC
InChIInChI=1S/C15H18BrNO2S/c1-10(12-4-5-20-9-12)17-8-11-6-13(16)15(19-3)14(7-11)18-2/h4-7,9-10,17H,8H2,1-3H3
InChIKeyYSJIBPFRPFPYKJ-UHFFFAOYSA-N
MW356.29 g/mol
LogP4.38
Rot. Bonds6

About N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-3-ylethanamine

N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-3-ylethanamine (PubChem CID 62840115) has the molecular formula C15H18BrNO2S and a molecular weight of 356.29 g/mol. Its IUPAC name is N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-3-ylethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-3-ylethanamine
PubChem CID62840115
Molecular FormulaC15H18BrNO2S
Molecular Weight356.29 g/mol
Exact Mass355.02
IUPAC NameN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-3-ylethanamine
SMILESCOc1cc(CNC(C)c2ccsc2)cc(Br)c1OC
InChIInChI=1S/C15H18BrNO2S/c1-10(12-4-5-20-9-12)17-8-11-6-13(16)15(19-3)14(7-11)18-2/h4-7,9-10,17H,8H2,1-3H3
InChIKeyYSJIBPFRPFPYKJ-UHFFFAOYSA-N
XLogP4.38
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61221739
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-2-ylethanamine
CID 43406324
(1R)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-2-ylethanamine
CID 81398171
N-(thiophen-3-ylmethyl)-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 63002073
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-3-ylethanamine
CID 62841336
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61224119
(2S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]butan-2-amine
CID 40726497
(1R)-N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-phenylethanamine
CID 2238336
(1R)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 30620804
1-thiophen-3-yl-N-[(2,4,6-trimethoxyphenyl)methyl]ethanamine
CID 62841838
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-methylpentan-2-amine
CID 61463534
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 78894013

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-3-ylethanamine?
The IUPAC name of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-3-ylethanamine (CID 62840115) is N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-3-ylethanamine.
What is the SMILES notation for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-3-ylethanamine?
The canonical SMILES for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-3-ylethanamine is COc1cc(CNC(C)c2ccsc2)cc(Br)c1OC.
What is the InChIKey of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-3-ylethanamine?
The InChIKey is YSJIBPFRPFPYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO2S/c1-10(12-4-5-20-9-12)17-8-11-6-13(16)15(19-3)14(7-11)18-2/h4-7,9-10,17H,8H2,1-3H3.
What are the key properties of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-3-ylethanamine?
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-3-ylethanamine has a molecular weight of 356.29 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-3-ylethanamine is sourced from PubChem (CID 62840115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).