1,3-bis[(1-methylimidazol-2-yl)methylideneamino]propan-2-ol

C13H18N6O — CID 15774183

IUPAC1,3-bis[(1-methylimidazol-2-yl)methylideneamino]propan-2-ol
SMILESCn1ccnc1/C=N/CC(O)C/N=C/c1nccn1C
InChIInChI=1S/C13H18N6O/c1-18-5-3-16-12(18)9-14-7-11(20)8-15-10-13-17-4-6-19(13)2/h3-6,9-11,20H,7-8H2,1-2H3/b14-9+,15-10+
InChIKeySEVHKXUTIUYYNX-AOEKMSOUSA-N
MW274.33 g/mol
LogP0.05
Rot. Bonds6

About 1,3-bis[(1-methylimidazol-2-yl)methylideneamino]propan-2-ol

1,3-bis[(1-methylimidazol-2-yl)methylideneamino]propan-2-ol (PubChem CID 15774183) has the molecular formula C13H18N6O and a molecular weight of 274.33 g/mol. Its IUPAC name is 1,3-bis[(1-methylimidazol-2-yl)methylideneamino]propan-2-ol.

Molecular Properties

Compound Name1,3-bis[(1-methylimidazol-2-yl)methylideneamino]propan-2-ol
PubChem CID15774183
Molecular FormulaC13H18N6O
Molecular Weight274.33 g/mol
Exact Mass274.15
IUPAC Name1,3-bis[(1-methylimidazol-2-yl)methylideneamino]propan-2-ol
SMILESCn1ccnc1/C=N/CC(O)C/N=C/c1nccn1C
InChIInChI=1S/C13H18N6O/c1-18-5-3-16-12(18)9-14-7-11(20)8-15-10-13-17-4-6-19(13)2/h3-6,9-11,20H,7-8H2,1-2H3/b14-9+,15-10+
InChIKeySEVHKXUTIUYYNX-AOEKMSOUSA-N
XLogP0.05
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(1-methylimidazol-2-yl)methylideneamino]propan-2-ol?
The IUPAC name of 1,3-bis[(1-methylimidazol-2-yl)methylideneamino]propan-2-ol (CID 15774183) is 1,3-bis[(1-methylimidazol-2-yl)methylideneamino]propan-2-ol.
What is the SMILES notation for 1,3-bis[(1-methylimidazol-2-yl)methylideneamino]propan-2-ol?
The canonical SMILES for 1,3-bis[(1-methylimidazol-2-yl)methylideneamino]propan-2-ol is Cn1ccnc1/C=N/CC(O)C/N=C/c1nccn1C.
What is the InChIKey of 1,3-bis[(1-methylimidazol-2-yl)methylideneamino]propan-2-ol?
The InChIKey is SEVHKXUTIUYYNX-AOEKMSOUSA-N. The full InChI is InChI=1S/C13H18N6O/c1-18-5-3-16-12(18)9-14-7-11(20)8-15-10-13-17-4-6-19(13)2/h3-6,9-11,20H,7-8H2,1-2H3/b14-9+,15-10+.
What are the key properties of 1,3-bis[(1-methylimidazol-2-yl)methylideneamino]propan-2-ol?
1,3-bis[(1-methylimidazol-2-yl)methylideneamino]propan-2-ol has a molecular weight of 274.33 g/mol, XLogP of 0.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(1-methylimidazol-2-yl)methylideneamino]propan-2-ol is sourced from PubChem (CID 15774183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).