N-[(1,4,5-trimethylimidazol-2-yl)methyl]prop-2-en-1-imine

C10H15N3 — CID 139297464

IUPACN-[(1,4,5-trimethylimidazol-2-yl)methyl]prop-2-en-1-imine
SMILESC=C/C=N/Cc1nc(C)c(C)n1C
InChIInChI=1S/C10H15N3/c1-5-6-11-7-10-12-8(2)9(3)13(10)4/h5-6H,1,7H2,2-4H3/b11-6+
InChIKeySIXZMOHZUVRKGQ-IZZDOVSWSA-N
MW177.25 g/mol
LogP1.79
Rot. Bonds3

About N-[(1,4,5-trimethylimidazol-2-yl)methyl]prop-2-en-1-imine

N-[(1,4,5-trimethylimidazol-2-yl)methyl]prop-2-en-1-imine (PubChem CID 139297464) has the molecular formula C10H15N3 and a molecular weight of 177.25 g/mol. Its IUPAC name is N-[(1,4,5-trimethylimidazol-2-yl)methyl]prop-2-en-1-imine.

Molecular Properties

Compound NameN-[(1,4,5-trimethylimidazol-2-yl)methyl]prop-2-en-1-imine
PubChem CID139297464
Molecular FormulaC10H15N3
Molecular Weight177.25 g/mol
Exact Mass177.13
IUPAC NameN-[(1,4,5-trimethylimidazol-2-yl)methyl]prop-2-en-1-imine
SMILESC=C/C=N/Cc1nc(C)c(C)n1C
InChIInChI=1S/C10H15N3/c1-5-6-11-7-10-12-8(2)9(3)13(10)4/h5-6H,1,7H2,2-4H3/b11-6+
InChIKeySIXZMOHZUVRKGQ-IZZDOVSWSA-N
XLogP1.79
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 N-[(1,4,5-trimethylimidazol-2-yl)methyl]prop-2-en-1-imine?
The IUPAC name of N-[(1,4,5-trimethylimidazol-2-yl)methyl]prop-2-en-1-imine (CID 139297464) is N-[(1,4,5-trimethylimidazol-2-yl)methyl]prop-2-en-1-imine.
What is the SMILES notation for N-[(1,4,5-trimethylimidazol-2-yl)methyl]prop-2-en-1-imine?
The canonical SMILES for N-[(1,4,5-trimethylimidazol-2-yl)methyl]prop-2-en-1-imine is C=C/C=N/Cc1nc(C)c(C)n1C.
What is the InChIKey of N-[(1,4,5-trimethylimidazol-2-yl)methyl]prop-2-en-1-imine?
The InChIKey is SIXZMOHZUVRKGQ-IZZDOVSWSA-N. The full InChI is InChI=1S/C10H15N3/c1-5-6-11-7-10-12-8(2)9(3)13(10)4/h5-6H,1,7H2,2-4H3/b11-6+.
What are the key properties of N-[(1,4,5-trimethylimidazol-2-yl)methyl]prop-2-en-1-imine?
N-[(1,4,5-trimethylimidazol-2-yl)methyl]prop-2-en-1-imine has a molecular weight of 177.25 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,4,5-trimethylimidazol-2-yl)methyl]prop-2-en-1-imine is sourced from PubChem (CID 139297464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).