N-(1H-imidazol-2-ylmethyl)-1-(4-nitrophenyl)methanamine

C11H12N4O2 — CID 23079310

IUPACN-(1H-imidazol-2-ylmethyl)-1-(4-nitrophenyl)methanamine
SMILESO=[N+]([O-])c1ccc(CNCc2ncc[nH]2)cc1
InChIInChI=1S/C11H12N4O2/c16-15(17)10-3-1-9(2-4-10)7-12-8-11-13-5-6-14-11/h1-6,12H,7-8H2,(H,13,14)
InChIKeyAWZMDMGNHQGXIW-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.61
Rot. Bonds5

About N-(1H-imidazol-2-ylmethyl)-1-(4-nitrophenyl)methanamine

N-(1H-imidazol-2-ylmethyl)-1-(4-nitrophenyl)methanamine (PubChem CID 23079310) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is N-(1H-imidazol-2-ylmethyl)-1-(4-nitrophenyl)methanamine.

Molecular Properties

Compound NameN-(1H-imidazol-2-ylmethyl)-1-(4-nitrophenyl)methanamine
PubChem CID23079310
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC NameN-(1H-imidazol-2-ylmethyl)-1-(4-nitrophenyl)methanamine
SMILESO=[N+]([O-])c1ccc(CNCc2ncc[nH]2)cc1
InChIInChI=1S/C11H12N4O2/c16-15(17)10-3-1-9(2-4-10)7-12-8-11-13-5-6-14-11/h1-6,12H,7-8H2,(H,13,14)
InChIKeyAWZMDMGNHQGXIW-UHFFFAOYSA-N
XLogP1.61
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.61
H-Bond Donors ≤ 52
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-(1H-imidazol-2-ylmethyl)-2-(4-nitrophenyl)ethanamine
CID 54976082
N-(1H-imidazol-2-ylmethyl)-1-(3-nitrophenyl)methanamine
CID 62504703
2-[(4-nitrophenyl)methyl]-1H-imidazole;hydrochloride
CID 131874324
1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrochloride
CID 17293373
N-(1H-imidazol-2-ylmethyl)-5-nitropyrimidin-2-amine
CID 64530901
1-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)methanamine
CID 66408092
2-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenoxy]acetonitrile
CID 63821073
N-(1H-imidazol-5-ylmethyl)-1-(4-nitrophenyl)methanamine
CID 55109637
N-ethyl-4-[(1H-imidazol-2-ylmethylamino)methyl]benzamide
CID 119111097
1-[4-(difluoromethoxy)phenyl]-N-(1H-imidazol-2-ylmethyl)methanamine
CID 54976408
1-(4-methylphenyl)-N-[(4-nitrophenyl)methyl]methanamine;hydrochloride
CID 17332527
2-fluoro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide
CID 64529688

Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-ylmethyl)-1-(4-nitrophenyl)methanamine?
The IUPAC name of N-(1H-imidazol-2-ylmethyl)-1-(4-nitrophenyl)methanamine (CID 23079310) is N-(1H-imidazol-2-ylmethyl)-1-(4-nitrophenyl)methanamine.
What is the SMILES notation for N-(1H-imidazol-2-ylmethyl)-1-(4-nitrophenyl)methanamine?
The canonical SMILES for N-(1H-imidazol-2-ylmethyl)-1-(4-nitrophenyl)methanamine is O=[N+]([O-])c1ccc(CNCc2ncc[nH]2)cc1.
What is the InChIKey of N-(1H-imidazol-2-ylmethyl)-1-(4-nitrophenyl)methanamine?
The InChIKey is AWZMDMGNHQGXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c16-15(17)10-3-1-9(2-4-10)7-12-8-11-13-5-6-14-11/h1-6,12H,7-8H2,(H,13,14).
What are the key properties of N-(1H-imidazol-2-ylmethyl)-1-(4-nitrophenyl)methanamine?
N-(1H-imidazol-2-ylmethyl)-1-(4-nitrophenyl)methanamine has a molecular weight of 232.24 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-ylmethyl)-1-(4-nitrophenyl)methanamine is sourced from PubChem (CID 23079310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).