3-[N-(4,5-dihydro-1H-imidazol-3-ium-2-ylmethyl)-4-methylanilino]phenolate

C17H19N3O — CID 4920903

IUPAC3-[N-(4,5-dihydro-1H-imidazol-3-ium-2-ylmethyl)-4-methylanilino]phenolate
SMILESCc1ccc(N(CC2=[NH+]CCN2)c2cccc([O-])c2)cc1
InChIInChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)
InChIKeyMRBDMNSDAVCSSF-UHFFFAOYSA-N
MW281.36 g/mol
LogP0.29
Rot. Bonds4

About 3-[N-(4,5-dihydro-1H-imidazol-3-ium-2-ylmethyl)-4-methylanilino]phenolate

3-[N-(4,5-dihydro-1H-imidazol-3-ium-2-ylmethyl)-4-methylanilino]phenolate (PubChem CID 4920903) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-[N-(4,5-dihydro-1H-imidazol-3-ium-2-ylmethyl)-4-methylanilino]phenolate.

Molecular Properties

Compound Name3-[N-(4,5-dihydro-1H-imidazol-3-ium-2-ylmethyl)-4-methylanilino]phenolate
PubChem CID4920903
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name3-[N-(4,5-dihydro-1H-imidazol-3-ium-2-ylmethyl)-4-methylanilino]phenolate
SMILESCc1ccc(N(CC2=[NH+]CCN2)c2cccc([O-])c2)cc1
InChIInChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)
InChIKeyMRBDMNSDAVCSSF-UHFFFAOYSA-N
XLogP0.29
TPSA52.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[N-(4,5-dihydro-1H-imidazol-3-ium-2-ylmethyl)-4-methylanilino]phenolate?
The IUPAC name of 3-[N-(4,5-dihydro-1H-imidazol-3-ium-2-ylmethyl)-4-methylanilino]phenolate (CID 4920903) is 3-[N-(4,5-dihydro-1H-imidazol-3-ium-2-ylmethyl)-4-methylanilino]phenolate.
What is the SMILES notation for 3-[N-(4,5-dihydro-1H-imidazol-3-ium-2-ylmethyl)-4-methylanilino]phenolate?
The canonical SMILES for 3-[N-(4,5-dihydro-1H-imidazol-3-ium-2-ylmethyl)-4-methylanilino]phenolate is Cc1ccc(N(CC2=[NH+]CCN2)c2cccc([O-])c2)cc1.
What is the InChIKey of 3-[N-(4,5-dihydro-1H-imidazol-3-ium-2-ylmethyl)-4-methylanilino]phenolate?
The InChIKey is MRBDMNSDAVCSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19).
What are the key properties of 3-[N-(4,5-dihydro-1H-imidazol-3-ium-2-ylmethyl)-4-methylanilino]phenolate?
3-[N-(4,5-dihydro-1H-imidazol-3-ium-2-ylmethyl)-4-methylanilino]phenolate has a molecular weight of 281.36 g/mol, XLogP of 0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(4,5-dihydro-1H-imidazol-3-ium-2-ylmethyl)-4-methylanilino]phenolate is sourced from PubChem (CID 4920903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).