N-[(2-bromo-4-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine

C12H11BrN2O2S — CID 63248220

IUPACN-[(2-bromo-4-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine
SMILESO=[N+]([O-])c1ccc(CNCc2ccsc2)c(Br)c1
InChIInChI=1S/C12H11BrN2O2S/c13-12-5-11(15(16)17)2-1-10(12)7-14-6-9-3-4-18-8-9/h1-5,8,14H,6-7H2
InChIKeyZUIPDWMLKJNSGB-UHFFFAOYSA-N
MW327.20 g/mol
LogP3.71
Rot. Bonds5

About N-[(2-bromo-4-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine

N-[(2-bromo-4-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine (PubChem CID 63248220) has the molecular formula C12H11BrN2O2S and a molecular weight of 327.20 g/mol. Its IUPAC name is N-[(2-bromo-4-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine.

Molecular Properties

Compound NameN-[(2-bromo-4-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine
PubChem CID63248220
Molecular FormulaC12H11BrN2O2S
Molecular Weight327.20 g/mol
Exact Mass325.97
IUPAC NameN-[(2-bromo-4-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine
SMILESO=[N+]([O-])c1ccc(CNCc2ccsc2)c(Br)c1
InChIInChI=1S/C12H11BrN2O2S/c13-12-5-11(15(16)17)2-1-10(12)7-14-6-9-3-4-18-8-9/h1-5,8,14H,6-7H2
InChIKeyZUIPDWMLKJNSGB-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

N-[(2-bromo-4-nitrophenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61474161
2-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline
CID 43742266
N-[(2-bromo-4-nitrophenyl)methyl]propan-1-amine
CID 60790578
N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine
CID 63248342
N-[(5-fluoro-2-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine
CID 63248080
N-[(2-bromo-4-nitrophenyl)methyl]-2-methylprop-2-en-1-amine
CID 114616781
3-nitro-N-(thiophen-3-ylmethyl)aniline
CID 43717961
N-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 61401551
N-[(2-bromo-4-nitrophenyl)methyl]-2,3,3-trimethylbutan-1-amine
CID 83143763
2-[4-[(2-bromo-4-nitrophenyl)methylamino]phenyl]acetonitrile
CID 62302200
N-[(2-bromo-4-nitrophenyl)methyl]-4-methylpentan-1-amine
CID 54913874
2-(4-nitrophenoxy)-N-(thiophen-3-ylmethyl)ethanamine
CID 55173713

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine?
The IUPAC name of N-[(2-bromo-4-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine (CID 63248220) is N-[(2-bromo-4-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine.
What is the SMILES notation for N-[(2-bromo-4-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine?
The canonical SMILES for N-[(2-bromo-4-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine is O=[N+]([O-])c1ccc(CNCc2ccsc2)c(Br)c1.
What is the InChIKey of N-[(2-bromo-4-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine?
The InChIKey is ZUIPDWMLKJNSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2S/c13-12-5-11(15(16)17)2-1-10(12)7-14-6-9-3-4-18-8-9/h1-5,8,14H,6-7H2.
What are the key properties of N-[(2-bromo-4-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine?
N-[(2-bromo-4-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine 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 N-[(2-bromo-4-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine is sourced from PubChem (CID 63248220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).