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

C14H18N4O2 — CID 63109153

IUPAC2-methyl-N-[[2-(3-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine
SMILESCC(C)(C)NCc1cnc(-c2cccc([N+](=O)[O-])c2)[nH]1
InChIInChI=1S/C14H18N4O2/c1-14(2,3)16-9-11-8-15-13(17-11)10-5-4-6-12(7-10)18(19)20/h4-8,16H,9H2,1-3H3,(H,15,17)
InChIKeyXPMAACIFOYIEBG-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.87
Rot. Bonds4

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

2-methyl-N-[[2-(3-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine (PubChem CID 63109153) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-methyl-N-[[2-(3-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[[2-(3-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine
PubChem CID63109153
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name2-methyl-N-[[2-(3-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine
SMILESCC(C)(C)NCc1cnc(-c2cccc([N+](=O)[O-])c2)[nH]1
InChIInChI=1S/C14H18N4O2/c1-14(2,3)16-9-11-8-15-13(17-11)10-5-4-6-12(7-10)18(19)20/h4-8,16H,9H2,1-3H3,(H,15,17)
InChIKeyXPMAACIFOYIEBG-UHFFFAOYSA-N
XLogP2.87
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.87
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-(3-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine
CID 63109227
5-iodo-2-(3-nitrophenyl)-1H-pyrimidin-6-one
CID 66315548
N-[(2-methyl-1H-imidazol-5-yl)methyl]-1-(3-nitrophenyl)methanamine
CID 62741635
5-[(4-nitrophenyl)methyl]-2-phenyl-1H-imidazole
CID 24754446
N-methyl-3-[5-(3-nitrophenyl)-1H-imidazol-2-yl]propan-1-amine
CID 60841562
1-[2-(3-fluorophenyl)-1H-imidazol-5-yl]-N-methylmethanamine
CID 63108684
2-(3-nitrophenyl)-N-[(1S)-1-(1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-5-carboxamide
CID 99701279
2-methyl-N-[(2-methyl-1H-imidazol-5-yl)methyl]propan-2-amine
CID 62743796
(4-methyl-1,3-thiazol-2-yl)methyl 2-(3-nitrophenyl)-1H-imidazole-5-carboxylate
CID 75504243
3-[2-(4-nitrophenyl)-1H-imidazol-5-yl]propan-1-amine
CID 82463622
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-nitroaniline
CID 54883766
1-(4-tert-butylphenyl)-3-nitrobenzene
CID 67097835

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[2-(3-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[[2-(3-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine (CID 63109153) is 2-methyl-N-[[2-(3-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[[2-(3-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[[2-(3-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine is CC(C)(C)NCc1cnc(-c2cccc([N+](=O)[O-])c2)[nH]1.
What is the InChIKey of 2-methyl-N-[[2-(3-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine?
The InChIKey is XPMAACIFOYIEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-14(2,3)16-9-11-8-15-13(17-11)10-5-4-6-12(7-10)18(19)20/h4-8,16H,9H2,1-3H3,(H,15,17).
What are the key properties of 2-methyl-N-[[2-(3-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine?
2-methyl-N-[[2-(3-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine has a molecular weight of 274.32 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[2-(3-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine is sourced from PubChem (CID 63109153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).