1-[3-(isocyanatomethyl)-4-methylphenyl]-N-phenylmethoxyethanimine

C18H18N2O2 — CID 73433321

IUPAC1-[3-(isocyanatomethyl)-4-methylphenyl]-N-phenylmethoxyethanimine
SMILESCC(=NOCc1ccccc1)c1ccc(C)c(CN=C=O)c1
InChIInChI=1S/C18H18N2O2/c1-14-8-9-17(10-18(14)11-19-13-21)15(2)20-22-12-16-6-4-3-5-7-16/h3-10H,11-12H2,1-2H3
InChIKeyDKFZVKVFEMJFAZ-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.77
Rot. Bonds6

About 1-[3-(isocyanatomethyl)-4-methylphenyl]-N-phenylmethoxyethanimine

1-[3-(isocyanatomethyl)-4-methylphenyl]-N-phenylmethoxyethanimine (PubChem CID 73433321) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-[3-(isocyanatomethyl)-4-methylphenyl]-N-phenylmethoxyethanimine.

Molecular Properties

Compound Name1-[3-(isocyanatomethyl)-4-methylphenyl]-N-phenylmethoxyethanimine
PubChem CID73433321
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name1-[3-(isocyanatomethyl)-4-methylphenyl]-N-phenylmethoxyethanimine
SMILESCC(=NOCc1ccccc1)c1ccc(C)c(CN=C=O)c1
InChIInChI=1S/C18H18N2O2/c1-14-8-9-17(10-18(14)11-19-13-21)15(2)20-22-12-16-6-4-3-5-7-16/h3-10H,11-12H2,1-2H3
InChIKeyDKFZVKVFEMJFAZ-UHFFFAOYSA-N
XLogP3.77
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(isocyanatomethyl)-4-methylphenyl]-N-phenylmethoxyethanimine?
The IUPAC name of 1-[3-(isocyanatomethyl)-4-methylphenyl]-N-phenylmethoxyethanimine (CID 73433321) is 1-[3-(isocyanatomethyl)-4-methylphenyl]-N-phenylmethoxyethanimine.
What is the SMILES notation for 1-[3-(isocyanatomethyl)-4-methylphenyl]-N-phenylmethoxyethanimine?
The canonical SMILES for 1-[3-(isocyanatomethyl)-4-methylphenyl]-N-phenylmethoxyethanimine is CC(=NOCc1ccccc1)c1ccc(C)c(CN=C=O)c1.
What is the InChIKey of 1-[3-(isocyanatomethyl)-4-methylphenyl]-N-phenylmethoxyethanimine?
The InChIKey is DKFZVKVFEMJFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-14-8-9-17(10-18(14)11-19-13-21)15(2)20-22-12-16-6-4-3-5-7-16/h3-10H,11-12H2,1-2H3.
What are the key properties of 1-[3-(isocyanatomethyl)-4-methylphenyl]-N-phenylmethoxyethanimine?
1-[3-(isocyanatomethyl)-4-methylphenyl]-N-phenylmethoxyethanimine has a molecular weight of 294.35 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(isocyanatomethyl)-4-methylphenyl]-N-phenylmethoxyethanimine is sourced from PubChem (CID 73433321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).