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

C12H14N4O2 — CID 63000950

IUPACN-[(3-methylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine
SMILESCn1cncc1CNCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N4O2/c1-15-9-14-8-12(15)7-13-6-10-2-4-11(5-3-10)16(17)18/h2-5,8-9,13H,6-7H2,1H3
InChIKeyYTKISWGNFUGXEN-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.62
Rot. Bonds5

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

N-[(3-methylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine (PubChem CID 63000950) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is N-[(3-methylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine.

Molecular Properties

Compound NameN-[(3-methylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine
PubChem CID63000950
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC NameN-[(3-methylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine
SMILESCn1cncc1CNCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N4O2/c1-15-9-14-8-12(15)7-13-6-10-2-4-11(5-3-10)16(17)18/h2-5,8-9,13H,6-7H2,1H3
InChIKeyYTKISWGNFUGXEN-UHFFFAOYSA-N
XLogP1.62
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 ≤ 51.62
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-[(3-cyclopropylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine
CID 66162946
N-[(2-methyltetrazol-5-yl)methyl]-1-(4-nitrophenyl)methanamine
CID 107042182
2-(4-methyl-1,2,4-triazol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 63329034
1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrochloride
CID 17293373
2-methoxy-N-[(3-methylimidazol-4-yl)methyl]-4-nitroaniline
CID 66116834
1-(4-methylphenyl)-N-[(4-nitrophenyl)methyl]methanamine;hydrochloride
CID 17332527
N-(1H-imidazol-5-ylmethyl)-1-(4-nitrophenyl)methanamine
CID 55109637
N-[(3,5-dimethylphenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 61030106
1-[(3-methylimidazol-4-yl)methyl]-5-nitroindole
CID 116619218
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine
CID 115600780
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-(4-nitrophenyl)methanamine
CID 103701893
1-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)methanamine
CID 66408092

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine?
The IUPAC name of N-[(3-methylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine (CID 63000950) is N-[(3-methylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine.
What is the SMILES notation for N-[(3-methylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine?
The canonical SMILES for N-[(3-methylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine is Cn1cncc1CNCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(3-methylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine?
The InChIKey is YTKISWGNFUGXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-15-9-14-8-12(15)7-13-6-10-2-4-11(5-3-10)16(17)18/h2-5,8-9,13H,6-7H2,1H3.
What are the key properties of N-[(3-methylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine?
N-[(3-methylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine has a molecular weight of 246.27 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine is sourced from PubChem (CID 63000950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).