ethane;1-[4-(imidazol-1-ylmethyl)phenyl]-N-phenylmethanimine

C19H21N3 — CID 144833537

IUPACethane;1-[4-(imidazol-1-ylmethyl)phenyl]-N-phenylmethanimine
SMILESC(=N/c1ccccc1)\c1ccc(Cn2ccnc2)cc1.CC
InChIInChI=1S/C17H15N3.C2H6/c1-2-4-17(5-3-1)19-12-15-6-8-16(9-7-15)13-20-11-10-18-14-20;1-2/h1-12,14H,13H2;1-2H3/b19-12+;
InChIKeyBUFFTCMJDWXLGA-NNTHFVATSA-N
MW291.40 g/mol
LogP4.71
Rot. Bonds4

About ethane;1-[4-(imidazol-1-ylmethyl)phenyl]-N-phenylmethanimine

ethane;1-[4-(imidazol-1-ylmethyl)phenyl]-N-phenylmethanimine (PubChem CID 144833537) has the molecular formula C19H21N3 and a molecular weight of 291.40 g/mol. Its IUPAC name is ethane;1-[4-(imidazol-1-ylmethyl)phenyl]-N-phenylmethanimine.

Molecular Properties

Compound Nameethane;1-[4-(imidazol-1-ylmethyl)phenyl]-N-phenylmethanimine
PubChem CID144833537
Molecular FormulaC19H21N3
Molecular Weight291.40 g/mol
Exact Mass291.17
IUPAC Nameethane;1-[4-(imidazol-1-ylmethyl)phenyl]-N-phenylmethanimine
SMILESC(=N/c1ccccc1)\c1ccc(Cn2ccnc2)cc1.CC
InChIInChI=1S/C17H15N3.C2H6/c1-2-4-17(5-3-1)19-12-15-6-8-16(9-7-15)13-20-11-10-18-14-20;1-2/h1-12,14H,13H2;1-2H3/b19-12+;
InChIKeyBUFFTCMJDWXLGA-NNTHFVATSA-N
XLogP4.71
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 54.71
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 ethane;1-[4-(imidazol-1-ylmethyl)phenyl]-N-phenylmethanimine?
The IUPAC name of ethane;1-[4-(imidazol-1-ylmethyl)phenyl]-N-phenylmethanimine (CID 144833537) is ethane;1-[4-(imidazol-1-ylmethyl)phenyl]-N-phenylmethanimine.
What is the SMILES notation for ethane;1-[4-(imidazol-1-ylmethyl)phenyl]-N-phenylmethanimine?
The canonical SMILES for ethane;1-[4-(imidazol-1-ylmethyl)phenyl]-N-phenylmethanimine is C(=N/c1ccccc1)\c1ccc(Cn2ccnc2)cc1.CC.
What is the InChIKey of ethane;1-[4-(imidazol-1-ylmethyl)phenyl]-N-phenylmethanimine?
The InChIKey is BUFFTCMJDWXLGA-NNTHFVATSA-N. The full InChI is InChI=1S/C17H15N3.C2H6/c1-2-4-17(5-3-1)19-12-15-6-8-16(9-7-15)13-20-11-10-18-14-20;1-2/h1-12,14H,13H2;1-2H3/b19-12+;.
What are the key properties of ethane;1-[4-(imidazol-1-ylmethyl)phenyl]-N-phenylmethanimine?
ethane;1-[4-(imidazol-1-ylmethyl)phenyl]-N-phenylmethanimine has a molecular weight of 291.40 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-(imidazol-1-ylmethyl)phenyl]-N-phenylmethanimine is sourced from PubChem (CID 144833537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).