4-(benzylideneamino)benzoic acid;N-ethylethanamine

C18H22N2O2 — CID 70363441

IUPAC4-(benzylideneamino)benzoic acid;N-ethylethanamine
SMILESCCNCC.O=C(O)c1ccc(/N=C/c2ccccc2)cc1
InChIInChI=1S/C14H11NO2.C4H11N/c16-14(17)12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11;1-3-5-4-2/h1-10H,(H,16,17);5H,3-4H2,1-2H3/b15-10+;
InChIKeyZCDYETIOVULLNA-GYVLLFFHSA-N
MW298.39 g/mol
LogP3.75
Rot. Bonds5

About 4-(benzylideneamino)benzoic acid;N-ethylethanamine

4-(benzylideneamino)benzoic acid;N-ethylethanamine (PubChem CID 70363441) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 4-(benzylideneamino)benzoic acid;N-ethylethanamine.

Molecular Properties

Compound Name4-(benzylideneamino)benzoic acid;N-ethylethanamine
PubChem CID70363441
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name4-(benzylideneamino)benzoic acid;N-ethylethanamine
SMILESCCNCC.O=C(O)c1ccc(/N=C/c2ccccc2)cc1
InChIInChI=1S/C14H11NO2.C4H11N/c16-14(17)12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11;1-3-5-4-2/h1-10H,(H,16,17);5H,3-4H2,1-2H3/b15-10+;
InChIKeyZCDYETIOVULLNA-GYVLLFFHSA-N
XLogP3.75
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.75
H-Bond Donors ≤ 52
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 4-(benzylideneamino)benzoic acid;N-ethylethanamine?
The IUPAC name of 4-(benzylideneamino)benzoic acid;N-ethylethanamine (CID 70363441) is 4-(benzylideneamino)benzoic acid;N-ethylethanamine.
What is the SMILES notation for 4-(benzylideneamino)benzoic acid;N-ethylethanamine?
The canonical SMILES for 4-(benzylideneamino)benzoic acid;N-ethylethanamine is CCNCC.O=C(O)c1ccc(/N=C/c2ccccc2)cc1.
What is the InChIKey of 4-(benzylideneamino)benzoic acid;N-ethylethanamine?
The InChIKey is ZCDYETIOVULLNA-GYVLLFFHSA-N. The full InChI is InChI=1S/C14H11NO2.C4H11N/c16-14(17)12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11;1-3-5-4-2/h1-10H,(H,16,17);5H,3-4H2,1-2H3/b15-10+;.
What are the key properties of 4-(benzylideneamino)benzoic acid;N-ethylethanamine?
4-(benzylideneamino)benzoic acid;N-ethylethanamine has a molecular weight of 298.39 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylideneamino)benzoic acid;N-ethylethanamine is sourced from PubChem (CID 70363441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).