N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-2-ylethanamine

C15H18BrNO2S — CID 43406324

IUPACN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-2-ylethanamine
SMILESCOc1cc(CNC(C)c2cccs2)cc(Br)c1OC
InChIInChI=1S/C15H18BrNO2S/c1-10(14-5-4-6-20-14)17-9-11-7-12(16)15(19-3)13(8-11)18-2/h4-8,10,17H,9H2,1-3H3
InChIKeyHMMRPAAOOZQPJY-UHFFFAOYSA-N
MW356.29 g/mol
LogP4.38
Rot. Bonds6

About N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-2-ylethanamine

N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-2-ylethanamine (PubChem CID 43406324) 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-2-ylethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-2-ylethanamine
PubChem CID43406324
Molecular FormulaC15H18BrNO2S
Molecular Weight356.29 g/mol
Exact Mass355.02
IUPAC NameN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-2-ylethanamine
SMILESCOc1cc(CNC(C)c2cccs2)cc(Br)c1OC
InChIInChI=1S/C15H18BrNO2S/c1-10(14-5-4-6-20-14)17-9-11-7-12(16)15(19-3)13(8-11)18-2/h4-8,10,17H,9H2,1-3H3
InChIKeyHMMRPAAOOZQPJY-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

(1R)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-2-ylethanamine
CID 81398171
2,6-dimethoxy-4-[(1-thiophen-2-ylethylamino)methyl]phenol
CID 43182777
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-3-ylethanamine
CID 62840115
(2S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]butan-2-amine
CID 40726497
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61221739
(1R)-1-(2-bromophenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 30615952
N-[(3-bromo-4-chlorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 83235526
(1S)-N-[(4-bromo-3-methylphenyl)methyl]-1-thiophen-2-ylethanamine
CID 81398523
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-methylpentan-2-amine
CID 61463534
(1R)-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-thiophen-2-ylethanamine
CID 107342430
N-[(4-methoxyphenyl)methyl]-1-thiophen-2-ylethanamine
CID 43178109
(1S)-N-[(3,5-dimethylphenyl)methyl]-1-thiophen-2-ylethanamine
CID 81398150

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-2-ylethanamine?
The IUPAC name of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-2-ylethanamine (CID 43406324) is N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-2-ylethanamine.
What is the SMILES notation for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-2-ylethanamine?
The canonical SMILES for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-2-ylethanamine is COc1cc(CNC(C)c2cccs2)cc(Br)c1OC.
What is the InChIKey of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-2-ylethanamine?
The InChIKey is HMMRPAAOOZQPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO2S/c1-10(14-5-4-6-20-14)17-9-11-7-12(16)15(19-3)13(8-11)18-2/h4-8,10,17H,9H2,1-3H3.
What are the key properties of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-2-ylethanamine?
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-2-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-2-ylethanamine is sourced from PubChem (CID 43406324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).