N-methyl-1-[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methanamine

C12H14N4O2 — CID 55048706

IUPACN-methyl-1-[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methanamine
SMILESCNCc1nccn1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O2/c1-13-8-12-14-6-7-15(12)9-10-4-2-3-5-11(10)16(17)18/h2-7,13H,8-9H2,1H3
InChIKeyPGMCUYQLZMWFFY-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.56
Rot. Bonds5

About N-methyl-1-[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methanamine

N-methyl-1-[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methanamine (PubChem CID 55048706) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is N-methyl-1-[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methanamine
PubChem CID55048706
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC NameN-methyl-1-[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methanamine
SMILESCNCc1nccn1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O2/c1-13-8-12-14-6-7-15(12)9-10-4-2-3-5-11(10)16(17)18/h2-7,13H,8-9H2,1H3
InChIKeyPGMCUYQLZMWFFY-UHFFFAOYSA-N
XLogP1.56
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.56
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-[[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-2-amine
CID 62221100
2-[(2-ethylimidazol-1-yl)methyl]-N-methyl-6-nitroaniline
CID 107351853
1-ethyl-3-[(2-nitrophenyl)methylamino]pyrazin-2-one
CID 62927584
2-[[2-[(4-nitrophenyl)methyl]imidazol-1-yl]methyl]phenol
CID 82560037
N-[[1-[(5-fluoro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 62221803
N-[[1-[(5-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 79556012
N-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine
CID 66401344
N-[[1-[(2-chloro-6-nitrophenyl)methyl]imidazol-2-yl]methyl]ethanamine
CID 63746341
2-methyl-1-[(2-nitrophenyl)methyl]pyrrole
CID 58636935
2-[(2-methylimidazol-1-yl)methyl]-6-nitroaniline
CID 107351714
N-[(1-benzylimidazol-2-yl)methyl]-N-methyl-2-nitroaniline
CID 133324452
1-[2-[2-(methylaminomethyl)imidazol-1-yl]ethyl]pyridin-2-one
CID 82907641

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methanamine?
The IUPAC name of N-methyl-1-[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methanamine (CID 55048706) is N-methyl-1-[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methanamine.
What is the SMILES notation for N-methyl-1-[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methanamine?
The canonical SMILES for N-methyl-1-[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methanamine is CNCc1nccn1Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-1-[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methanamine?
The InChIKey is PGMCUYQLZMWFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-13-8-12-14-6-7-15(12)9-10-4-2-3-5-11(10)16(17)18/h2-7,13H,8-9H2,1H3.
What are the key properties of N-methyl-1-[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methanamine?
N-methyl-1-[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methanamine has a molecular weight of 246.27 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methanamine is sourced from PubChem (CID 55048706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).