3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol;methanesulfonic acid

C19H27N3O7S2 — CID 21116716

IUPAC3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
InChIInChI=1S/C17H19N3O.2CH4O3S/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15;2*1-5(2,3)4/h2-8,11,21H,9-10,12H2,1H3,(H,18,19);2*1H3,(H,2,3,4)
InChIKeyCGQRGJFKZREUOE-UHFFFAOYSA-N
MW473.57 g/mol
LogP1.85
Rot. Bonds4

About 3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol;methanesulfonic acid

3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol;methanesulfonic acid (PubChem CID 21116716) has the molecular formula C19H27N3O7S2 and a molecular weight of 473.57 g/mol. Its IUPAC name is 3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol;methanesulfonic acid.

Molecular Properties

Compound Name3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol;methanesulfonic acid
PubChem CID21116716
Molecular FormulaC19H27N3O7S2
Molecular Weight473.57 g/mol
Exact Mass473.13
IUPAC Name3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
InChIInChI=1S/C17H19N3O.2CH4O3S/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15;2*1-5(2,3)4/h2-8,11,21H,9-10,12H2,1H3,(H,18,19);2*1H3,(H,2,3,4)
InChIKeyCGQRGJFKZREUOE-UHFFFAOYSA-N
XLogP1.85
TPSA156.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol;methanesulfonic acid?
The IUPAC name of 3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol;methanesulfonic acid (CID 21116716) is 3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol;methanesulfonic acid.
What is the SMILES notation for 3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol;methanesulfonic acid?
The canonical SMILES for 3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol;methanesulfonic acid is CS(=O)(=O)O.CS(=O)(=O)O.Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1.
What is the InChIKey of 3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol;methanesulfonic acid?
The InChIKey is CGQRGJFKZREUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O.2CH4O3S/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15;2*1-5(2,3)4/h2-8,11,21H,9-10,12H2,1H3,(H,18,19);2*1H3,(H,2,3,4).
What are the key properties of 3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol;methanesulfonic acid?
3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol;methanesulfonic acid has a molecular weight of 473.57 g/mol, XLogP of 1.85, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol;methanesulfonic acid is sourced from PubChem (CID 21116716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).