1-(5-chloro-2-phenyl-1H-imidazol-4-yl)-N-propan-2-ylmethanimine

C13H14ClN3 — CID 1490692

IUPAC1-(5-chloro-2-phenyl-1H-imidazol-4-yl)-N-propan-2-ylmethanimine
SMILESCC(C)/N=C/c1nc(-c2ccccc2)[nH]c1Cl
InChIInChI=1S/C13H14ClN3/c1-9(2)15-8-11-12(14)17-13(16-11)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,16,17)/b15-8+
InChIKeyQLMHASHQHUSZHA-OVCLIPMQSA-N
MW247.73 g/mol
LogP3.56
Rot. Bonds3

About 1-(5-chloro-2-phenyl-1H-imidazol-4-yl)-N-propan-2-ylmethanimine

1-(5-chloro-2-phenyl-1H-imidazol-4-yl)-N-propan-2-ylmethanimine (PubChem CID 1490692) has the molecular formula C13H14ClN3 and a molecular weight of 247.73 g/mol. Its IUPAC name is 1-(5-chloro-2-phenyl-1H-imidazol-4-yl)-N-propan-2-ylmethanimine.

Molecular Properties

Compound Name1-(5-chloro-2-phenyl-1H-imidazol-4-yl)-N-propan-2-ylmethanimine
PubChem CID1490692
Molecular FormulaC13H14ClN3
Molecular Weight247.73 g/mol
Exact Mass247.09
IUPAC Name1-(5-chloro-2-phenyl-1H-imidazol-4-yl)-N-propan-2-ylmethanimine
SMILESCC(C)/N=C/c1nc(-c2ccccc2)[nH]c1Cl
InChIInChI=1S/C13H14ClN3/c1-9(2)15-8-11-12(14)17-13(16-11)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,16,17)/b15-8+
InChIKeyQLMHASHQHUSZHA-OVCLIPMQSA-N
XLogP3.56
TPSA41.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.73
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(5-chloro-2-phenyl-1H-imidazol-4-yl)-N-propan-2-ylmethanimine?
The IUPAC name of 1-(5-chloro-2-phenyl-1H-imidazol-4-yl)-N-propan-2-ylmethanimine (CID 1490692) is 1-(5-chloro-2-phenyl-1H-imidazol-4-yl)-N-propan-2-ylmethanimine.
What is the SMILES notation for 1-(5-chloro-2-phenyl-1H-imidazol-4-yl)-N-propan-2-ylmethanimine?
The canonical SMILES for 1-(5-chloro-2-phenyl-1H-imidazol-4-yl)-N-propan-2-ylmethanimine is CC(C)/N=C/c1nc(-c2ccccc2)[nH]c1Cl.
What is the InChIKey of 1-(5-chloro-2-phenyl-1H-imidazol-4-yl)-N-propan-2-ylmethanimine?
The InChIKey is QLMHASHQHUSZHA-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H14ClN3/c1-9(2)15-8-11-12(14)17-13(16-11)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,16,17)/b15-8+.
What are the key properties of 1-(5-chloro-2-phenyl-1H-imidazol-4-yl)-N-propan-2-ylmethanimine?
1-(5-chloro-2-phenyl-1H-imidazol-4-yl)-N-propan-2-ylmethanimine has a molecular weight of 247.73 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-phenyl-1H-imidazol-4-yl)-N-propan-2-ylmethanimine is sourced from PubChem (CID 1490692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).