1-(4-bromo-2-nitrophenyl)-N-[(5-methylthiophen-2-yl)methyl]methanamine

C13H13BrN2O2S — CID 114381247

IUPAC1-(4-bromo-2-nitrophenyl)-N-[(5-methylthiophen-2-yl)methyl]methanamine
SMILESCc1ccc(CNCc2ccc(Br)cc2[N+](=O)[O-])s1
InChIInChI=1S/C13H13BrN2O2S/c1-9-2-5-12(19-9)8-15-7-10-3-4-11(14)6-13(10)16(17)18/h2-6,15H,7-8H2,1H3
InChIKeySBZVEYISYGESSP-UHFFFAOYSA-N
MW341.23 g/mol
LogP4.02
Rot. Bonds5

About 1-(4-bromo-2-nitrophenyl)-N-[(5-methylthiophen-2-yl)methyl]methanamine

1-(4-bromo-2-nitrophenyl)-N-[(5-methylthiophen-2-yl)methyl]methanamine (PubChem CID 114381247) has the molecular formula C13H13BrN2O2S and a molecular weight of 341.23 g/mol. Its IUPAC name is 1-(4-bromo-2-nitrophenyl)-N-[(5-methylthiophen-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(4-bromo-2-nitrophenyl)-N-[(5-methylthiophen-2-yl)methyl]methanamine
PubChem CID114381247
Molecular FormulaC13H13BrN2O2S
Molecular Weight341.23 g/mol
Exact Mass339.99
IUPAC Name1-(4-bromo-2-nitrophenyl)-N-[(5-methylthiophen-2-yl)methyl]methanamine
SMILESCc1ccc(CNCc2ccc(Br)cc2[N+](=O)[O-])s1
InChIInChI=1S/C13H13BrN2O2S/c1-9-2-5-12(19-9)8-15-7-10-3-4-11(14)6-13(10)16(17)18/h2-6,15H,7-8H2,1H3
InChIKeySBZVEYISYGESSP-UHFFFAOYSA-N
XLogP4.02
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 54.02
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-(4-bromo-2-nitrophenyl)-N-[(2-bromophenyl)methyl]methanamine
CID 114381152
N-[(4-bromo-2-nitrophenyl)methyl]prop-2-yn-1-amine
CID 114380929
N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 114380940
1-(4-bromo-2-nitrophenyl)-N-[(3-methyl-4-pyridinyl)methyl]methanamine
CID 114699049
N-[(4-bromo-2-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 114380972
1-(5-bromo-2-nitrophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103859129
(4-bromo-2-nitrophenyl)methylhydrazine
CID 114380923
N-[(4-bromo-2-nitrophenyl)methyl]-4-methylaniline
CID 114381023
1-(4-bromo-2-nitrophenyl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 114381467
3-[(4-bromo-2-nitrophenyl)methylamino]propane-1-sulfonamide
CID 114385628
2-[(4-bromo-2-nitrophenyl)methylamino]-N,N-dimethylethanesulfonamide
CID 106335284
1-[(4-bromo-2-nitrophenyl)methylamino]pentan-2-ol
CID 114381555

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-nitrophenyl)-N-[(5-methylthiophen-2-yl)methyl]methanamine?
The IUPAC name of 1-(4-bromo-2-nitrophenyl)-N-[(5-methylthiophen-2-yl)methyl]methanamine (CID 114381247) is 1-(4-bromo-2-nitrophenyl)-N-[(5-methylthiophen-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(4-bromo-2-nitrophenyl)-N-[(5-methylthiophen-2-yl)methyl]methanamine?
The canonical SMILES for 1-(4-bromo-2-nitrophenyl)-N-[(5-methylthiophen-2-yl)methyl]methanamine is Cc1ccc(CNCc2ccc(Br)cc2[N+](=O)[O-])s1.
What is the InChIKey of 1-(4-bromo-2-nitrophenyl)-N-[(5-methylthiophen-2-yl)methyl]methanamine?
The InChIKey is SBZVEYISYGESSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2S/c1-9-2-5-12(19-9)8-15-7-10-3-4-11(14)6-13(10)16(17)18/h2-6,15H,7-8H2,1H3.
What are the key properties of 1-(4-bromo-2-nitrophenyl)-N-[(5-methylthiophen-2-yl)methyl]methanamine?
1-(4-bromo-2-nitrophenyl)-N-[(5-methylthiophen-2-yl)methyl]methanamine has a molecular weight of 341.23 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-nitrophenyl)-N-[(5-methylthiophen-2-yl)methyl]methanamine is sourced from PubChem (CID 114381247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).