2-[2-[(4-nitrophenyl)methyl]imidazol-1-yl]ethanamine

C12H14N4O2 — CID 82558035

IUPAC2-[2-[(4-nitrophenyl)methyl]imidazol-1-yl]ethanamine
SMILESNCCn1ccnc1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N4O2/c13-5-7-15-8-6-14-12(15)9-10-1-3-11(4-2-10)16(17)18/h1-4,6,8H,5,7,9,13H2
InChIKeyAFSLUHXDPMLEKN-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.34
Rot. Bonds5

About 2-[2-[(4-nitrophenyl)methyl]imidazol-1-yl]ethanamine

2-[2-[(4-nitrophenyl)methyl]imidazol-1-yl]ethanamine (PubChem CID 82558035) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-[2-[(4-nitrophenyl)methyl]imidazol-1-yl]ethanamine.

Molecular Properties

Compound Name2-[2-[(4-nitrophenyl)methyl]imidazol-1-yl]ethanamine
PubChem CID82558035
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name2-[2-[(4-nitrophenyl)methyl]imidazol-1-yl]ethanamine
SMILESNCCn1ccnc1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N4O2/c13-5-7-15-8-6-14-12(15)9-10-1-3-11(4-2-10)16(17)18/h1-4,6,8H,5,7,9,13H2
InChIKeyAFSLUHXDPMLEKN-UHFFFAOYSA-N
XLogP1.34
TPSA86.98 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 ≤ 51.34
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

3-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]propan-1-amine
CID 82558751
2-[[2-[(4-nitrophenyl)methyl]imidazol-1-yl]methyl]phenol
CID 82560037
2-(chloromethyl)-1-[2-(4-nitrophenyl)ethyl]imidazole
CID 62223074
4-[[1-(4-aminobutyl)imidazol-2-yl]methyl]aniline
CID 82558650
methyl 2-[2-[(4-nitrophenyl)methyl]imidazol-1-yl]propanoate
CID 82560980
3-[2-[[4-(trifluoromethyl)phenyl]methyl]imidazol-1-yl]propan-1-amine
CID 82558553
1-[(4-nitrophenyl)methyl]-2-propan-2-ylimidazole
CID 17352713
2-[2-(2-phenylethyl)imidazol-1-yl]ethanamine
CID 82558268
3-[2-(pyridin-4-ylmethyl)imidazol-1-yl]propanoic acid
CID 82559935
2-[2-[(4-fluorophenyl)methyl]imidazol-1-yl]-N-methylethanamine
CID 82557914
4-[(1-butylimidazol-2-yl)methyl]aniline
CID 70226116
ethyl 1-[(4-nitrophenyl)methyl]imidazole-2-carboxylate
CID 172815172

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-nitrophenyl)methyl]imidazol-1-yl]ethanamine?
The IUPAC name of 2-[2-[(4-nitrophenyl)methyl]imidazol-1-yl]ethanamine (CID 82558035) is 2-[2-[(4-nitrophenyl)methyl]imidazol-1-yl]ethanamine.
What is the SMILES notation for 2-[2-[(4-nitrophenyl)methyl]imidazol-1-yl]ethanamine?
The canonical SMILES for 2-[2-[(4-nitrophenyl)methyl]imidazol-1-yl]ethanamine is NCCn1ccnc1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[2-[(4-nitrophenyl)methyl]imidazol-1-yl]ethanamine?
The InChIKey is AFSLUHXDPMLEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c13-5-7-15-8-6-14-12(15)9-10-1-3-11(4-2-10)16(17)18/h1-4,6,8H,5,7,9,13H2.
What are the key properties of 2-[2-[(4-nitrophenyl)methyl]imidazol-1-yl]ethanamine?
2-[2-[(4-nitrophenyl)methyl]imidazol-1-yl]ethanamine has a molecular weight of 246.27 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-nitrophenyl)methyl]imidazol-1-yl]ethanamine is sourced from PubChem (CID 82558035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).