1-phenyl-N-(1-phenylbut-3-enyl)methanimine oxide

C17H17NO — CID 85304169

IUPAC1-phenyl-N-(1-phenylbut-3-enyl)methanimine oxide
SMILESC=CCC(c1ccccc1)[N+]([O-])=Cc1ccccc1
InChIInChI=1S/C17H17NO/c1-2-9-17(16-12-7-4-8-13-16)18(19)14-15-10-5-3-6-11-15/h2-8,10-14,17H,1,9H2
InChIKeyCDUCXIWFCGAOEY-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.93
Rot. Bonds5

About 1-phenyl-N-(1-phenylbut-3-enyl)methanimine oxide

1-phenyl-N-(1-phenylbut-3-enyl)methanimine oxide (PubChem CID 85304169) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-phenyl-N-(1-phenylbut-3-enyl)methanimine oxide.

Molecular Properties

Compound Name1-phenyl-N-(1-phenylbut-3-enyl)methanimine oxide
PubChem CID85304169
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name1-phenyl-N-(1-phenylbut-3-enyl)methanimine oxide
SMILESC=CCC(c1ccccc1)[N+]([O-])=Cc1ccccc1
InChIInChI=1S/C17H17NO/c1-2-9-17(16-12-7-4-8-13-16)18(19)14-15-10-5-3-6-11-15/h2-8,10-14,17H,1,9H2
InChIKeyCDUCXIWFCGAOEY-UHFFFAOYSA-N
XLogP3.93
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-phenyl-N-(1-phenylbut-3-enyl)methanimine oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-phenyl-N-(1-pyridin-4-ylbut-3-enyl)methanimine oxide
CID 5336966
1-phenyl-N-[(1S)-1-pyridin-4-ylbut-3-enyl]methanimine oxide
CID 2276429
N-(2-methoxy-1-phenylethyl)-1-phenylmethanimine oxide
CID 14642518
1-phenyl-N-(1-phenyl-2-phenylselanylethyl)methanimine oxide
CID 139265449
1-phenyl-N-(1-phenylethyl)methanimine oxide
CID 23248118
1-phenyl-N-[(1S)-1-phenylethyl]methanimine oxide
CID 11042403
1-phenyl-N-propan-2-ylmethanimine oxide
CID 10397124
[(4S,5S)-5-phenylocta-1,7-dien-4-yl]benzene
CID 97429057
(1-iodo-2-prop-2-enylpent-4-enyl)benzene
CID 141223385
1-phenyl-N-(1-prop-2-enylcyclooctyl)methanimine oxide
CID 10934569
N-[(2R,3S)-2,3-dihydroxypent-4-enyl]-1-phenylmethanimine oxide
CID 177475971
3-phenylhexa-1,5-dien-2-ol
CID 173444348

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-(1-phenylbut-3-enyl)methanimine oxide?
The IUPAC name of 1-phenyl-N-(1-phenylbut-3-enyl)methanimine oxide (CID 85304169) is 1-phenyl-N-(1-phenylbut-3-enyl)methanimine oxide.
What is the SMILES notation for 1-phenyl-N-(1-phenylbut-3-enyl)methanimine oxide?
The canonical SMILES for 1-phenyl-N-(1-phenylbut-3-enyl)methanimine oxide is C=CCC(c1ccccc1)[N+]([O-])=Cc1ccccc1.
What is the InChIKey of 1-phenyl-N-(1-phenylbut-3-enyl)methanimine oxide?
The InChIKey is CDUCXIWFCGAOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO/c1-2-9-17(16-12-7-4-8-13-16)18(19)14-15-10-5-3-6-11-15/h2-8,10-14,17H,1,9H2.
What are the key properties of 1-phenyl-N-(1-phenylbut-3-enyl)methanimine oxide?
1-phenyl-N-(1-phenylbut-3-enyl)methanimine oxide has a molecular weight of 251.33 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-(1-phenylbut-3-enyl)methanimine oxide is sourced from PubChem (CID 85304169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).