1-(4-bromo-3-nitrophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine

C12H13BrN4O2 — CID 55168277

IUPAC1-(4-bromo-3-nitrophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
SMILESCn1ccnc1CNCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13BrN4O2/c1-16-5-4-15-12(16)8-14-7-9-2-3-10(13)11(6-9)17(18)19/h2-6,14H,7-8H2,1H3
InChIKeyDKHWJINSWDUJMV-UHFFFAOYSA-N
MW325.17 g/mol
LogP2.38
Rot. Bonds5

About 1-(4-bromo-3-nitrophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine

1-(4-bromo-3-nitrophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine (PubChem CID 55168277) has the molecular formula C12H13BrN4O2 and a molecular weight of 325.17 g/mol. Its IUPAC name is 1-(4-bromo-3-nitrophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(4-bromo-3-nitrophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
PubChem CID55168277
Molecular FormulaC12H13BrN4O2
Molecular Weight325.17 g/mol
Exact Mass324.02
IUPAC Name1-(4-bromo-3-nitrophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
SMILESCn1ccnc1CNCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13BrN4O2/c1-16-5-4-15-12(16)8-14-7-9-2-3-10(13)11(6-9)17(18)19/h2-6,14H,7-8H2,1H3
InChIKeyDKHWJINSWDUJMV-UHFFFAOYSA-N
XLogP2.38
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-bromo-3-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 61212034
N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-bromophenyl)methanamine
CID 60781321
N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 43222843
2,6-dibromo-4-[[(1-methylimidazol-2-yl)methylamino]methyl]phenol
CID 107740789
1-[3-bromo-4-(trifluoromethoxy)phenyl]-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 107342350
N-[(4-bromo-3-nitrophenyl)methyl]-1,3,5-trimethylpyrazol-4-amine
CID 43768838
1-(4-bromo-3-nitrophenyl)-N-[(6-methyl-2-pyridinyl)methyl]methanamine
CID 60960572
N-[(4-bromo-3-nitrophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 113243488
2-[[(4-bromo-3-nitrophenyl)methylamino]methyl]phenol
CID 115603398
N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-1-amine
CID 43222762
N-[(4-bromo-3-nitrophenyl)methyl]-2-methylsulfanylethanamine
CID 60663638
N-[(4-bromo-3-nitrophenyl)methyl]hydroxylamine
CID 82687440

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-nitrophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine?
The IUPAC name of 1-(4-bromo-3-nitrophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine (CID 55168277) is 1-(4-bromo-3-nitrophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(4-bromo-3-nitrophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine?
The canonical SMILES for 1-(4-bromo-3-nitrophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine is Cn1ccnc1CNCc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-bromo-3-nitrophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine?
The InChIKey is DKHWJINSWDUJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2/c1-16-5-4-15-12(16)8-14-7-9-2-3-10(13)11(6-9)17(18)19/h2-6,14H,7-8H2,1H3.
What are the key properties of 1-(4-bromo-3-nitrophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine?
1-(4-bromo-3-nitrophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine has a molecular weight of 325.17 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-nitrophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine is sourced from PubChem (CID 55168277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).