N-benzyl-N-[(E)-benzylideneamino]-4-methoxyaniline

C21H20N2O — CID 13040537

IUPACN-benzyl-N-[(E)-benzylideneamino]-4-methoxyaniline
SMILESCOc1ccc(N(Cc2ccccc2)/N=C/c2ccccc2)cc1
InChIInChI=1S/C21H20N2O/c1-24-21-14-12-20(13-15-21)23(17-19-10-6-3-7-11-19)22-16-18-8-4-2-5-9-18/h2-16H,17H2,1H3/b22-16+
InChIKeyWZGORYIROLTFMK-CJLVFECKSA-N
MW316.40 g/mol
LogP4.74
Rot. Bonds6

About N-benzyl-N-[(E)-benzylideneamino]-4-methoxyaniline

N-benzyl-N-[(E)-benzylideneamino]-4-methoxyaniline (PubChem CID 13040537) has the molecular formula C21H20N2O and a molecular weight of 316.40 g/mol. Its IUPAC name is N-benzyl-N-[(E)-benzylideneamino]-4-methoxyaniline.

Molecular Properties

Compound NameN-benzyl-N-[(E)-benzylideneamino]-4-methoxyaniline
PubChem CID13040537
Molecular FormulaC21H20N2O
Molecular Weight316.40 g/mol
Exact Mass316.16
IUPAC NameN-benzyl-N-[(E)-benzylideneamino]-4-methoxyaniline
SMILESCOc1ccc(N(Cc2ccccc2)/N=C/c2ccccc2)cc1
InChIInChI=1S/C21H20N2O/c1-24-21-14-12-20(13-15-21)23(17-19-10-6-3-7-11-19)22-16-18-8-4-2-5-9-18/h2-16H,17H2,1H3/b22-16+
InChIKeyWZGORYIROLTFMK-CJLVFECKSA-N
XLogP4.74
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-benzyl-N-[(E)-benzylideneamino]-4-methoxyaniline?
The IUPAC name of N-benzyl-N-[(E)-benzylideneamino]-4-methoxyaniline (CID 13040537) is N-benzyl-N-[(E)-benzylideneamino]-4-methoxyaniline.
What is the SMILES notation for N-benzyl-N-[(E)-benzylideneamino]-4-methoxyaniline?
The canonical SMILES for N-benzyl-N-[(E)-benzylideneamino]-4-methoxyaniline is COc1ccc(N(Cc2ccccc2)/N=C/c2ccccc2)cc1.
What is the InChIKey of N-benzyl-N-[(E)-benzylideneamino]-4-methoxyaniline?
The InChIKey is WZGORYIROLTFMK-CJLVFECKSA-N. The full InChI is InChI=1S/C21H20N2O/c1-24-21-14-12-20(13-15-21)23(17-19-10-6-3-7-11-19)22-16-18-8-4-2-5-9-18/h2-16H,17H2,1H3/b22-16+.
What are the key properties of N-benzyl-N-[(E)-benzylideneamino]-4-methoxyaniline?
N-benzyl-N-[(E)-benzylideneamino]-4-methoxyaniline has a molecular weight of 316.40 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(E)-benzylideneamino]-4-methoxyaniline is sourced from PubChem (CID 13040537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).