1-(furan-2-yl)-N-[(1S)-2-methyl-1-phenylpropyl]methanimine oxide

C15H17NO2 — CID 134996858

IUPAC1-(furan-2-yl)-N-[(1S)-2-methyl-1-phenylpropyl]methanimine oxide
SMILESCC(C)[C@@H](c1ccccc1)/[N+]([O-])=C/c1ccco1
InChIInChI=1S/C15H17NO2/c1-12(2)15(13-7-4-3-5-8-13)16(17)11-14-9-6-10-18-14/h3-12,15H,1-2H3/b16-11-/t15-/m0/s1
InChIKeyKLRBLGAWEZKWCI-CNYBTUBUSA-N
MW243.31 g/mol
LogP3.61
Rot. Bonds4

About 1-(furan-2-yl)-N-[(1S)-2-methyl-1-phenylpropyl]methanimine oxide

1-(furan-2-yl)-N-[(1S)-2-methyl-1-phenylpropyl]methanimine oxide (PubChem CID 134996858) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 1-(furan-2-yl)-N-[(1S)-2-methyl-1-phenylpropyl]methanimine oxide.

Molecular Properties

Compound Name1-(furan-2-yl)-N-[(1S)-2-methyl-1-phenylpropyl]methanimine oxide
PubChem CID134996858
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name1-(furan-2-yl)-N-[(1S)-2-methyl-1-phenylpropyl]methanimine oxide
SMILESCC(C)[C@@H](c1ccccc1)/[N+]([O-])=C/c1ccco1
InChIInChI=1S/C15H17NO2/c1-12(2)15(13-7-4-3-5-8-13)16(17)11-14-9-6-10-18-14/h3-12,15H,1-2H3/b16-11-/t15-/m0/s1
InChIKeyKLRBLGAWEZKWCI-CNYBTUBUSA-N
XLogP3.61
TPSA39.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-yl)-N-[(1S)-2-methyl-1-phenylpropyl]methanimine oxide?
The IUPAC name of 1-(furan-2-yl)-N-[(1S)-2-methyl-1-phenylpropyl]methanimine oxide (CID 134996858) is 1-(furan-2-yl)-N-[(1S)-2-methyl-1-phenylpropyl]methanimine oxide.
What is the SMILES notation for 1-(furan-2-yl)-N-[(1S)-2-methyl-1-phenylpropyl]methanimine oxide?
The canonical SMILES for 1-(furan-2-yl)-N-[(1S)-2-methyl-1-phenylpropyl]methanimine oxide is CC(C)[C@@H](c1ccccc1)/[N+]([O-])=C/c1ccco1.
What is the InChIKey of 1-(furan-2-yl)-N-[(1S)-2-methyl-1-phenylpropyl]methanimine oxide?
The InChIKey is KLRBLGAWEZKWCI-CNYBTUBUSA-N. The full InChI is InChI=1S/C15H17NO2/c1-12(2)15(13-7-4-3-5-8-13)16(17)11-14-9-6-10-18-14/h3-12,15H,1-2H3/b16-11-/t15-/m0/s1.
What are the key properties of 1-(furan-2-yl)-N-[(1S)-2-methyl-1-phenylpropyl]methanimine oxide?
1-(furan-2-yl)-N-[(1S)-2-methyl-1-phenylpropyl]methanimine oxide has a molecular weight of 243.31 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)-N-[(1S)-2-methyl-1-phenylpropyl]methanimine oxide is sourced from PubChem (CID 134996858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).