N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-N-(4-methylphenyl)hydroxylamine;methanesulfonic acid

C12H19N3O4S — CID 175464221

IUPACN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-N-(4-methylphenyl)hydroxylamine;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1ccc(N(O)CC2=NCCN2)cc1
InChIInChI=1S/C11H15N3O.CH4O3S/c1-9-2-4-10(5-3-9)14(15)8-11-12-6-7-13-11;1-5(2,3)4/h2-5,15H,6-8H2,1H3,(H,12,13);1H3,(H,2,3,4)
InChIKeyRNAQGDDIMRJCOP-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.70
Rot. Bonds3

About N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-N-(4-methylphenyl)hydroxylamine;methanesulfonic acid

N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-N-(4-methylphenyl)hydroxylamine;methanesulfonic acid (PubChem CID 175464221) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-N-(4-methylphenyl)hydroxylamine;methanesulfonic acid.

Molecular Properties

Compound NameN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-N-(4-methylphenyl)hydroxylamine;methanesulfonic acid
PubChem CID175464221
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC NameN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-N-(4-methylphenyl)hydroxylamine;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1ccc(N(O)CC2=NCCN2)cc1
InChIInChI=1S/C11H15N3O.CH4O3S/c1-9-2-4-10(5-3-9)14(15)8-11-12-6-7-13-11;1-5(2,3)4/h2-5,15H,6-8H2,1H3,(H,12,13);1H3,(H,2,3,4)
InChIKeyRNAQGDDIMRJCOP-UHFFFAOYSA-N
XLogP0.70
TPSA102.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-N-(4-methylphenyl)hydroxylamine;methanesulfonic acid?
The IUPAC name of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-N-(4-methylphenyl)hydroxylamine;methanesulfonic acid (CID 175464221) is N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-N-(4-methylphenyl)hydroxylamine;methanesulfonic acid.
What is the SMILES notation for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-N-(4-methylphenyl)hydroxylamine;methanesulfonic acid?
The canonical SMILES for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-N-(4-methylphenyl)hydroxylamine;methanesulfonic acid is CS(=O)(=O)O.Cc1ccc(N(O)CC2=NCCN2)cc1.
What is the InChIKey of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-N-(4-methylphenyl)hydroxylamine;methanesulfonic acid?
The InChIKey is RNAQGDDIMRJCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O.CH4O3S/c1-9-2-4-10(5-3-9)14(15)8-11-12-6-7-13-11;1-5(2,3)4/h2-5,15H,6-8H2,1H3,(H,12,13);1H3,(H,2,3,4).
What are the key properties of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-N-(4-methylphenyl)hydroxylamine;methanesulfonic acid?
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-N-(4-methylphenyl)hydroxylamine;methanesulfonic acid has a molecular weight of 301.37 g/mol, XLogP of 0.70, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-N-(4-methylphenyl)hydroxylamine;methanesulfonic acid is sourced from PubChem (CID 175464221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).