5-[(2-amino-4-nitrophenoxy)methyl]-1-methylimidazol-2-amine

C11H13N5O3 — CID 166136726

IUPAC5-[(2-amino-4-nitrophenoxy)methyl]-1-methylimidazol-2-amine
SMILESCn1c(COc2ccc([N+](=O)[O-])cc2N)cnc1N
InChIInChI=1S/C11H13N5O3/c1-15-8(5-14-11(15)13)6-19-10-3-2-7(16(17)18)4-9(10)12/h2-5H,6,12H2,1H3,(H2,13,14)
InChIKeyYQBVPUDCALQKJE-UHFFFAOYSA-N
MW263.26 g/mol
LogP1.07
Rot. Bonds4

About 5-[(2-amino-4-nitrophenoxy)methyl]-1-methylimidazol-2-amine

5-[(2-amino-4-nitrophenoxy)methyl]-1-methylimidazol-2-amine (PubChem CID 166136726) has the molecular formula C11H13N5O3 and a molecular weight of 263.26 g/mol. Its IUPAC name is 5-[(2-amino-4-nitrophenoxy)methyl]-1-methylimidazol-2-amine.

Molecular Properties

Compound Name5-[(2-amino-4-nitrophenoxy)methyl]-1-methylimidazol-2-amine
PubChem CID166136726
Molecular FormulaC11H13N5O3
Molecular Weight263.26 g/mol
Exact Mass263.10
IUPAC Name5-[(2-amino-4-nitrophenoxy)methyl]-1-methylimidazol-2-amine
SMILESCn1c(COc2ccc([N+](=O)[O-])cc2N)cnc1N
InChIInChI=1S/C11H13N5O3/c1-15-8(5-14-11(15)13)6-19-10-3-2-7(16(17)18)4-9(10)12/h2-5H,6,12H2,1H3,(H2,13,14)
InChIKeyYQBVPUDCALQKJE-UHFFFAOYSA-N
XLogP1.07
TPSA122.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chlorophenyl)methoxy]-5-nitroaniline
CID 65127132
2-[3-(4-methylpiperazin-1-yl)propoxy]-5-nitroaniline
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2-(3-methylbutoxy)-5-nitroaniline;hydrochloride
CID 3026836
2-[2-(2-butoxyethoxy)ethoxy]-5-nitroaniline
CID 70583822
2-[3-(diethylamino)propoxy]-5-nitroaniline
CID 39222496
2-(4-ethoxyphenoxy)-5-nitroaniline
CID 62506652
2-(cyclohexylmethoxy)-5-nitroaniline
CID 62508639
1-amino-3-(2-amino-4-nitrophenoxy)propan-2-ol;hydrochloride
CID 19835547
2-[3-(diethylamino)-2-methylpropoxy]-5-nitroaniline
CID 82037838
1-[2-[(1-methylpyrazol-4-yl)methoxy]-5-nitrophenyl]ethanone
CID 115774339
2-(2-ethylimidazol-1-yl)-5-nitroaniline
CID 55080396
1-[4-[(3-methyl-2-nitroimidazol-4-yl)methoxy]-3-nitrophenyl]ethanol
CID 89385671

Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-4-nitrophenoxy)methyl]-1-methylimidazol-2-amine?
The IUPAC name of 5-[(2-amino-4-nitrophenoxy)methyl]-1-methylimidazol-2-amine (CID 166136726) is 5-[(2-amino-4-nitrophenoxy)methyl]-1-methylimidazol-2-amine.
What is the SMILES notation for 5-[(2-amino-4-nitrophenoxy)methyl]-1-methylimidazol-2-amine?
The canonical SMILES for 5-[(2-amino-4-nitrophenoxy)methyl]-1-methylimidazol-2-amine is Cn1c(COc2ccc([N+](=O)[O-])cc2N)cnc1N.
What is the InChIKey of 5-[(2-amino-4-nitrophenoxy)methyl]-1-methylimidazol-2-amine?
The InChIKey is YQBVPUDCALQKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O3/c1-15-8(5-14-11(15)13)6-19-10-3-2-7(16(17)18)4-9(10)12/h2-5H,6,12H2,1H3,(H2,13,14).
What are the key properties of 5-[(2-amino-4-nitrophenoxy)methyl]-1-methylimidazol-2-amine?
5-[(2-amino-4-nitrophenoxy)methyl]-1-methylimidazol-2-amine has a molecular weight of 263.26 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-amino-4-nitrophenoxy)methyl]-1-methylimidazol-2-amine is sourced from PubChem (CID 166136726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).