1-(4-phenylimidazol-1-yl)butan-1-imine

C13H15N3 — CID 174528104

IUPAC1-(4-phenylimidazol-1-yl)butan-1-imine
SMILES[H]/N=C(\CCC)n1cnc(-c2ccccc2)c1
InChIInChI=1S/C13H15N3/c1-2-6-13(14)16-9-12(15-10-16)11-7-4-3-5-8-11/h3-5,7-10,14H,2,6H2,1H3/b14-13+
InChIKeyDBUOVSRFXWHUDJ-BUHFOSPRSA-N
MW213.28 g/mol
LogP3.18
Rot. Bonds3

About 1-(4-phenylimidazol-1-yl)butan-1-imine

1-(4-phenylimidazol-1-yl)butan-1-imine (PubChem CID 174528104) has the molecular formula C13H15N3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 1-(4-phenylimidazol-1-yl)butan-1-imine.

Molecular Properties

Compound Name1-(4-phenylimidazol-1-yl)butan-1-imine
PubChem CID174528104
Molecular FormulaC13H15N3
Molecular Weight213.28 g/mol
Exact Mass213.13
IUPAC Name1-(4-phenylimidazol-1-yl)butan-1-imine
SMILES[H]/N=C(\CCC)n1cnc(-c2ccccc2)c1
InChIInChI=1S/C13H15N3/c1-2-6-13(14)16-9-12(15-10-16)11-7-4-3-5-8-11/h3-5,7-10,14H,2,6H2,1H3/b14-13+
InChIKeyDBUOVSRFXWHUDJ-BUHFOSPRSA-N
XLogP3.18
TPSA41.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylimidazol-1-yl)butan-1-imine?
The IUPAC name of 1-(4-phenylimidazol-1-yl)butan-1-imine (CID 174528104) is 1-(4-phenylimidazol-1-yl)butan-1-imine.
What is the SMILES notation for 1-(4-phenylimidazol-1-yl)butan-1-imine?
The canonical SMILES for 1-(4-phenylimidazol-1-yl)butan-1-imine is [H]/N=C(\CCC)n1cnc(-c2ccccc2)c1.
What is the InChIKey of 1-(4-phenylimidazol-1-yl)butan-1-imine?
The InChIKey is DBUOVSRFXWHUDJ-BUHFOSPRSA-N. The full InChI is InChI=1S/C13H15N3/c1-2-6-13(14)16-9-12(15-10-16)11-7-4-3-5-8-11/h3-5,7-10,14H,2,6H2,1H3/b14-13+.
What are the key properties of 1-(4-phenylimidazol-1-yl)butan-1-imine?
1-(4-phenylimidazol-1-yl)butan-1-imine has a molecular weight of 213.28 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylimidazol-1-yl)butan-1-imine is sourced from PubChem (CID 174528104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).