N-(1H-imidazol-5-ylmethyl)-3-nitro-5-propan-2-yloxyaniline

C13H16N4O3 — CID 80724118

IUPACN-(1H-imidazol-5-ylmethyl)-3-nitro-5-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(NCc2cnc[nH]2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O3/c1-9(2)20-13-4-10(3-12(5-13)17(18)19)15-7-11-6-14-8-16-11/h3-6,8-9,15H,7H2,1-2H3,(H,14,16)
InChIKeyWXNDLQYGASZAMP-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.72
Rot. Bonds6

About N-(1H-imidazol-5-ylmethyl)-3-nitro-5-propan-2-yloxyaniline

N-(1H-imidazol-5-ylmethyl)-3-nitro-5-propan-2-yloxyaniline (PubChem CID 80724118) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is N-(1H-imidazol-5-ylmethyl)-3-nitro-5-propan-2-yloxyaniline.

Molecular Properties

Compound NameN-(1H-imidazol-5-ylmethyl)-3-nitro-5-propan-2-yloxyaniline
PubChem CID80724118
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC NameN-(1H-imidazol-5-ylmethyl)-3-nitro-5-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(NCc2cnc[nH]2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O3/c1-9(2)20-13-4-10(3-12(5-13)17(18)19)15-7-11-6-14-8-16-11/h3-6,8-9,15H,7H2,1-2H3,(H,14,16)
InChIKeyWXNDLQYGASZAMP-UHFFFAOYSA-N
XLogP2.72
TPSA93.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.72
H-Bond Donors ≤ 52
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-ethyl-3-nitro-5-propan-2-yloxyaniline
CID 80721910
N-(1H-imidazol-5-ylmethyl)-4-nitroaniline
CID 62761933
3-nitro-5-propan-2-yloxy-N-(1H-1,2,4-triazol-5-ylmethyl)aniline
CID 80725174
N-butyl-3-nitro-5-propan-2-yloxyaniline
CID 80722685
N-(2,2-dimethylbutyl)-3-nitro-5-propan-2-yloxyaniline
CID 103462392
N-(furan-2-ylmethyl)-3-nitro-5-propan-2-yloxyaniline
CID 80723525
N,2-dimethyl-N'-(3-nitro-5-propan-2-yloxyphenyl)propane-1,3-diamine
CID 115303118
N',N'-dimethyl-N-(3-nitro-5-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 80721618
2-(3-nitro-5-propan-2-yloxyanilino)acetamide
CID 80722203
2-ethyl-1-N-(3-nitro-5-propan-2-yloxyphenyl)butane-1,2-diamine
CID 115306241
1-cyclopropyl-2-(3-nitro-5-propan-2-yloxyanilino)ethanol
CID 80724196
N-(4-methylpentan-2-yl)-3-nitro-5-propan-2-yloxyaniline
CID 80724491

Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-5-ylmethyl)-3-nitro-5-propan-2-yloxyaniline?
The IUPAC name of N-(1H-imidazol-5-ylmethyl)-3-nitro-5-propan-2-yloxyaniline (CID 80724118) is N-(1H-imidazol-5-ylmethyl)-3-nitro-5-propan-2-yloxyaniline.
What is the SMILES notation for N-(1H-imidazol-5-ylmethyl)-3-nitro-5-propan-2-yloxyaniline?
The canonical SMILES for N-(1H-imidazol-5-ylmethyl)-3-nitro-5-propan-2-yloxyaniline is CC(C)Oc1cc(NCc2cnc[nH]2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(1H-imidazol-5-ylmethyl)-3-nitro-5-propan-2-yloxyaniline?
The InChIKey is WXNDLQYGASZAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-9(2)20-13-4-10(3-12(5-13)17(18)19)15-7-11-6-14-8-16-11/h3-6,8-9,15H,7H2,1-2H3,(H,14,16).
What are the key properties of N-(1H-imidazol-5-ylmethyl)-3-nitro-5-propan-2-yloxyaniline?
N-(1H-imidazol-5-ylmethyl)-3-nitro-5-propan-2-yloxyaniline has a molecular weight of 276.30 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-5-ylmethyl)-3-nitro-5-propan-2-yloxyaniline is sourced from PubChem (CID 80724118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).