N-[[2-(2-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine

C13H16N4O2 — CID 63109203

IUPACN-[[2-(2-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnc(-c2ccccc2[N+](=O)[O-])[nH]1
InChIInChI=1S/C13H16N4O2/c1-9(2)14-7-10-8-15-13(16-10)11-5-3-4-6-12(11)17(18)19/h3-6,8-9,14H,7H2,1-2H3,(H,15,16)
InChIKeyANLNLHXTZHHQLM-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.48
Rot. Bonds5

About N-[[2-(2-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine

N-[[2-(2-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine (PubChem CID 63109203) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is N-[[2-(2-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(2-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine
PubChem CID63109203
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC NameN-[[2-(2-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnc(-c2ccccc2[N+](=O)[O-])[nH]1
InChIInChI=1S/C13H16N4O2/c1-9(2)14-7-10-8-15-13(16-10)11-5-3-4-6-12(11)17(18)19/h3-6,8-9,14H,7H2,1-2H3,(H,15,16)
InChIKeyANLNLHXTZHHQLM-UHFFFAOYSA-N
XLogP2.48
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.48
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

[2-(2-nitrophenyl)-1H-imidazol-5-yl]methanol
CID 63108243
N-[[2-(3-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine
CID 63109227
N-[[2-(furan-2-yl)-1H-imidazol-5-yl]methyl]propan-2-amine
CID 63109298
5-iodo-2-(2-nitrophenyl)-1H-pyrimidin-6-one
CID 66317414
N-[[2-(2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine
CID 65288433
N-[[2-(4-fluorophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine
CID 63109262
N-[[2-(4-bromophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine
CID 63109316
N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-nitroaniline
CID 62744008
N-[[2-(3-methoxyphenyl)-1H-imidazol-5-yl]methyl]propan-2-amine
CID 55177864
1-[5-(2-nitrophenyl)-1H-imidazol-2-yl]propan-2-amine
CID 60843194
N-[[2-(4-ethylsulfanylphenyl)-1H-imidazol-5-yl]methyl]propan-2-amine
CID 106849877
N-[[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-2-amine
CID 62221100

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(2-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine (CID 63109203) is N-[[2-(2-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(2-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(2-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine is CC(C)NCc1cnc(-c2ccccc2[N+](=O)[O-])[nH]1.
What is the InChIKey of N-[[2-(2-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine?
The InChIKey is ANLNLHXTZHHQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-9(2)14-7-10-8-15-13(16-10)11-5-3-4-6-12(11)17(18)19/h3-6,8-9,14H,7H2,1-2H3,(H,15,16).
What are the key properties of N-[[2-(2-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine?
N-[[2-(2-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine has a molecular weight of 260.30 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine is sourced from PubChem (CID 63109203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).