N-[(2-methyl-1H-imidazol-5-yl)methyl]-1-(3-nitrophenyl)methanamine

C12H14N4O2 — CID 62741635

IUPACN-[(2-methyl-1H-imidazol-5-yl)methyl]-1-(3-nitrophenyl)methanamine
SMILESCc1ncc(CNCc2cccc([N+](=O)[O-])c2)[nH]1
InChIInChI=1S/C12H14N4O2/c1-9-14-8-11(15-9)7-13-6-10-3-2-4-12(5-10)16(17)18/h2-5,8,13H,6-7H2,1H3,(H,14,15)
InChIKeyMSKHEVXLKYIPLG-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.92
Rot. Bonds5

About N-[(2-methyl-1H-imidazol-5-yl)methyl]-1-(3-nitrophenyl)methanamine

N-[(2-methyl-1H-imidazol-5-yl)methyl]-1-(3-nitrophenyl)methanamine (PubChem CID 62741635) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is N-[(2-methyl-1H-imidazol-5-yl)methyl]-1-(3-nitrophenyl)methanamine.

Molecular Properties

Compound NameN-[(2-methyl-1H-imidazol-5-yl)methyl]-1-(3-nitrophenyl)methanamine
PubChem CID62741635
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC NameN-[(2-methyl-1H-imidazol-5-yl)methyl]-1-(3-nitrophenyl)methanamine
SMILESCc1ncc(CNCc2cccc([N+](=O)[O-])c2)[nH]1
InChIInChI=1S/C12H14N4O2/c1-9-14-8-11(15-9)7-13-6-10-3-2-4-12(5-10)16(17)18/h2-5,8,13H,6-7H2,1H3,(H,14,15)
InChIKeyMSKHEVXLKYIPLG-UHFFFAOYSA-N
XLogP1.92
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.92
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-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 61401551
N-(1H-imidazol-2-ylmethyl)-1-(3-nitrophenyl)methanamine
CID 62504703
6-[[(3-nitrophenyl)methylamino]methyl]pyridin-3-ol
CID 79794001
N-[(5-methylfuran-2-yl)methyl]-1-(3-nitrophenyl)methanamine
CID 62504349
2-methyl-5-[(4-nitrophenyl)methyl]-1H-imidazole
CID 90695997
[2-[[(3-nitrophenyl)methylamino]methyl]phenyl]methanol
CID 110906061
N-[(3,4-dibromophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 115693133
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
N-[(4-bromo-3-chlorophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 103581646
N-[(4-fluoro-2-methylphenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 62503677
[4-[[(2-methyl-1H-imidazol-5-yl)methylamino]methyl]phenyl]methanol
CID 107230249
2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 60688842

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-1H-imidazol-5-yl)methyl]-1-(3-nitrophenyl)methanamine?
The IUPAC name of N-[(2-methyl-1H-imidazol-5-yl)methyl]-1-(3-nitrophenyl)methanamine (CID 62741635) is N-[(2-methyl-1H-imidazol-5-yl)methyl]-1-(3-nitrophenyl)methanamine.
What is the SMILES notation for N-[(2-methyl-1H-imidazol-5-yl)methyl]-1-(3-nitrophenyl)methanamine?
The canonical SMILES for N-[(2-methyl-1H-imidazol-5-yl)methyl]-1-(3-nitrophenyl)methanamine is Cc1ncc(CNCc2cccc([N+](=O)[O-])c2)[nH]1.
What is the InChIKey of N-[(2-methyl-1H-imidazol-5-yl)methyl]-1-(3-nitrophenyl)methanamine?
The InChIKey is MSKHEVXLKYIPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-9-14-8-11(15-9)7-13-6-10-3-2-4-12(5-10)16(17)18/h2-5,8,13H,6-7H2,1H3,(H,14,15).
What are the key properties of N-[(2-methyl-1H-imidazol-5-yl)methyl]-1-(3-nitrophenyl)methanamine?
N-[(2-methyl-1H-imidazol-5-yl)methyl]-1-(3-nitrophenyl)methanamine has a molecular weight of 246.27 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-1H-imidazol-5-yl)methyl]-1-(3-nitrophenyl)methanamine is sourced from PubChem (CID 62741635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).