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

C16H20BrNO2S — CID 61221739

IUPACN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-3-ylpropan-2-amine
SMILESCOc1cc(CNC(C)Cc2ccsc2)cc(Br)c1OC
InChIInChI=1S/C16H20BrNO2S/c1-11(6-12-4-5-21-10-12)18-9-13-7-14(17)16(20-3)15(8-13)19-2/h4-5,7-8,10-11,18H,6,9H2,1-3H3
InChIKeyZFMRGZSTYIJSCA-UHFFFAOYSA-N
MW370.31 g/mol
LogP4.25
Rot. Bonds7

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

N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-3-ylpropan-2-amine (PubChem CID 61221739) has the molecular formula C16H20BrNO2S and a molecular weight of 370.31 g/mol. Its IUPAC name is N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-3-ylpropan-2-amine.

Molecular Properties

Compound NameN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-3-ylpropan-2-amine
PubChem CID61221739
Molecular FormulaC16H20BrNO2S
Molecular Weight370.31 g/mol
Exact Mass369.04
IUPAC NameN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-3-ylpropan-2-amine
SMILESCOc1cc(CNC(C)Cc2ccsc2)cc(Br)c1OC
InChIInChI=1S/C16H20BrNO2S/c1-11(6-12-4-5-21-10-12)18-9-13-7-14(17)16(20-3)15(8-13)19-2/h4-5,7-8,10-11,18H,6,9H2,1-3H3
InChIKeyZFMRGZSTYIJSCA-UHFFFAOYSA-N
XLogP4.25
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.31
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61224119
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-[(2-bromo-5-methoxyphenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 65323547
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-thiophen-3-ylmethanamine
CID 60776937
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine
CID 103901641
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-[(2,4-dimethoxyphenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61222636
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211278
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]octan-2-amine
CID 43220769
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-methylpentan-2-amine
CID 61463534

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-3-ylpropan-2-amine?
The IUPAC name of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-3-ylpropan-2-amine (CID 61221739) is N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-3-ylpropan-2-amine.
What is the SMILES notation for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-3-ylpropan-2-amine?
The canonical SMILES for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-3-ylpropan-2-amine is COc1cc(CNC(C)Cc2ccsc2)cc(Br)c1OC.
What is the InChIKey of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-3-ylpropan-2-amine?
The InChIKey is ZFMRGZSTYIJSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2S/c1-11(6-12-4-5-21-10-12)18-9-13-7-14(17)16(20-3)15(8-13)19-2/h4-5,7-8,10-11,18H,6,9H2,1-3H3.
What are the key properties of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-3-ylpropan-2-amine?
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-3-ylpropan-2-amine has a molecular weight of 370.31 g/mol, XLogP of 4.25, 7 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-ylpropan-2-amine is sourced from PubChem (CID 61221739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).