N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-thiophen-3-ylmethanamine

C13H13Br2NOS — CID 60776937

IUPACN-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-thiophen-3-ylmethanamine
SMILESCOc1c(Br)cc(CNCc2ccsc2)cc1Br
InChIInChI=1S/C13H13Br2NOS/c1-17-13-11(14)4-10(5-12(13)15)7-16-6-9-2-3-18-8-9/h2-5,8,16H,6-7H2,1H3
InChIKeyRRIKJTGNDGUSJJ-UHFFFAOYSA-N
MW391.13 g/mol
LogP4.57
Rot. Bonds5

About N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-thiophen-3-ylmethanamine

N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-thiophen-3-ylmethanamine (PubChem CID 60776937) has the molecular formula C13H13Br2NOS and a molecular weight of 391.13 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-thiophen-3-ylmethanamine.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-thiophen-3-ylmethanamine
PubChem CID60776937
Molecular FormulaC13H13Br2NOS
Molecular Weight391.13 g/mol
Exact Mass388.91
IUPAC NameN-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-thiophen-3-ylmethanamine
SMILESCOc1c(Br)cc(CNCc2ccsc2)cc1Br
InChIInChI=1S/C13H13Br2NOS/c1-17-13-11(14)4-10(5-12(13)15)7-16-6-9-2-3-18-8-9/h2-5,8,16H,6-7H2,1H3
InChIKeyRRIKJTGNDGUSJJ-UHFFFAOYSA-N
XLogP4.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.13
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-6-methoxy-4-[(thiophen-3-ylmethylamino)methyl]phenol
CID 55162656
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61224119
N-[(3,5-dibromo-4-methoxyphenyl)methyl]thiophen-3-amine
CID 66352992
4-[[(3,5-dibromo-4-methoxyphenyl)methylamino]methyl]phenol
CID 115603288
N-[[3,5-dibromo-4-(2-thiophen-3-ylethoxy)phenyl]methyl]ethanamine
CID 107742111
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61221739
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-thiophen-3-ylmethanamine
CID 55163040
1-(6-methoxynaphthalen-2-yl)-N-(thiophen-3-ylmethyl)methanamine
CID 60711272
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-3-ylethanamine
CID 62840115
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(2-fluorophenyl)methanamine
CID 43612705
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-(2-bromophenyl)methanamine
CID 61402039
3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propan-1-ol
CID 43770585

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-thiophen-3-ylmethanamine?
The IUPAC name of N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-thiophen-3-ylmethanamine (CID 60776937) is N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-thiophen-3-ylmethanamine.
What is the SMILES notation for N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-thiophen-3-ylmethanamine?
The canonical SMILES for N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-thiophen-3-ylmethanamine is COc1c(Br)cc(CNCc2ccsc2)cc1Br.
What is the InChIKey of N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-thiophen-3-ylmethanamine?
The InChIKey is RRIKJTGNDGUSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2NOS/c1-17-13-11(14)4-10(5-12(13)15)7-16-6-9-2-3-18-8-9/h2-5,8,16H,6-7H2,1H3.
What are the key properties of N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-thiophen-3-ylmethanamine?
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-thiophen-3-ylmethanamine has a molecular weight of 391.13 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-thiophen-3-ylmethanamine is sourced from PubChem (CID 60776937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).