1-(2-bromo-4,5-dimethoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine

C14H15BrN2O4S — CID 119123535

IUPAC1-(2-bromo-4,5-dimethoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
SMILESCOc1cc(Br)c(CNCc2csc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C14H15BrN2O4S/c1-20-12-4-10(11(15)5-13(12)21-2)7-16-6-9-3-14(17(18)19)22-8-9/h3-5,8,16H,6-7H2,1-2H3
InChIKeyLVADGPOKSWDBDA-UHFFFAOYSA-N
MW387.26 g/mol
LogP3.73
Rot. Bonds7

About 1-(2-bromo-4,5-dimethoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine

1-(2-bromo-4,5-dimethoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine (PubChem CID 119123535) has the molecular formula C14H15BrN2O4S and a molecular weight of 387.26 g/mol. Its IUPAC name is 1-(2-bromo-4,5-dimethoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2-bromo-4,5-dimethoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
PubChem CID119123535
Molecular FormulaC14H15BrN2O4S
Molecular Weight387.26 g/mol
Exact Mass385.99
IUPAC Name1-(2-bromo-4,5-dimethoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
SMILESCOc1cc(Br)c(CNCc2csc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C14H15BrN2O4S/c1-20-12-4-10(11(15)5-13(12)21-2)7-16-6-9-3-14(17(18)19)22-8-9/h3-5,8,16H,6-7H2,1-2H3
InChIKeyLVADGPOKSWDBDA-UHFFFAOYSA-N
XLogP3.73
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.26
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 61402045
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine
CID 119123536
1-(3-bromo-4-methoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 60810883
N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]propane-1,3-diamine
CID 60810721
N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]ethane-1,2-diamine
CID 60811272
1-[2-(difluoromethoxy)phenyl]-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 60811675
1-(4-methoxyphenyl)-2-[(5-nitrothiophen-3-yl)methylamino]ethanol
CID 110911125
N-[(5-nitrothiophen-3-yl)methyl]butan-1-amine
CID 60811802
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 43220838
1-(4-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 54921137
2-ethoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 60811013
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(5-nitrothiophen-3-yl)methanamine
CID 112550122

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine?
The IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine (CID 119123535) is 1-(2-bromo-4,5-dimethoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine.
What is the SMILES notation for 1-(2-bromo-4,5-dimethoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine?
The canonical SMILES for 1-(2-bromo-4,5-dimethoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine is COc1cc(Br)c(CNCc2csc([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of 1-(2-bromo-4,5-dimethoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine?
The InChIKey is LVADGPOKSWDBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O4S/c1-20-12-4-10(11(15)5-13(12)21-2)7-16-6-9-3-14(17(18)19)22-8-9/h3-5,8,16H,6-7H2,1-2H3.
What are the key properties of 1-(2-bromo-4,5-dimethoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine?
1-(2-bromo-4,5-dimethoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine has a molecular weight of 387.26 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,5-dimethoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine is sourced from PubChem (CID 119123535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).