1-(2-bromophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine

C12H11BrN2O2S — CID 61402045

IUPAC1-(2-bromophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
SMILESO=[N+]([O-])c1cc(CNCc2ccccc2Br)cs1
InChIInChI=1S/C12H11BrN2O2S/c13-11-4-2-1-3-10(11)7-14-6-9-5-12(15(16)17)18-8-9/h1-5,8,14H,6-7H2
InChIKeyNUOVFOQXYGLGEG-UHFFFAOYSA-N
MW327.20 g/mol
LogP3.71
Rot. Bonds5

About 1-(2-bromophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine

1-(2-bromophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine (PubChem CID 61402045) has the molecular formula C12H11BrN2O2S and a molecular weight of 327.20 g/mol. Its IUPAC name is 1-(2-bromophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2-bromophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
PubChem CID61402045
Molecular FormulaC12H11BrN2O2S
Molecular Weight327.20 g/mol
Exact Mass325.97
IUPAC Name1-(2-bromophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
SMILESO=[N+]([O-])c1cc(CNCc2ccccc2Br)cs1
InChIInChI=1S/C12H11BrN2O2S/c13-11-4-2-1-3-10(11)7-14-6-9-5-12(15(16)17)18-8-9/h1-5,8,14H,6-7H2
InChIKeyNUOVFOQXYGLGEG-UHFFFAOYSA-N
XLogP3.71
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(difluoromethoxy)phenyl]-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 60811675
1-(2-bromo-4,5-dimethoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 119123535
N-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 61401551
1-(4-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 54921137
2-[(dimethylamino)methyl]-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 60812213
1-(4-bromo-2-nitrophenyl)-N-[(2-bromophenyl)methyl]methanamine
CID 114381152
N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]ethane-1,2-diamine
CID 60811272
1-(5-chlorothiophen-2-yl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 62316220
1-(5-nitrothiophen-3-yl)-N-(1,3-thiazol-5-ylmethyl)methanamine
CID 104589023
2-bromo-4-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 60812585
N-[(5-nitrothiophen-3-yl)methyl]butan-1-amine
CID 60811802
2-ethoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 60811013

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine?
The IUPAC name of 1-(2-bromophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine (CID 61402045) is 1-(2-bromophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine.
What is the SMILES notation for 1-(2-bromophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine?
The canonical SMILES for 1-(2-bromophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine is O=[N+]([O-])c1cc(CNCc2ccccc2Br)cs1.
What is the InChIKey of 1-(2-bromophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine?
The InChIKey is NUOVFOQXYGLGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2S/c13-11-4-2-1-3-10(11)7-14-6-9-5-12(15(16)17)18-8-9/h1-5,8,14H,6-7H2.
What are the key properties of 1-(2-bromophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine?
1-(2-bromophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine has a molecular weight of 327.20 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine is sourced from PubChem (CID 61402045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).