3-[(E)-N-[(E)-1-(3-aminophenyl)ethylideneamino]-C-methylcarbonimidoyl]aniline

C16H18N4 — CID 5391974

IUPAC3-[(E)-N-[(E)-1-(3-aminophenyl)ethylideneamino]-C-methylcarbonimidoyl]aniline
SMILESC/C(=N\N=C(/C)c1cccc(N)c1)c1cccc(N)c1
InChIInChI=1S/C16H18N4/c1-11(13-5-3-7-15(17)9-13)19-20-12(2)14-6-4-8-16(18)10-14/h3-10H,17-18H2,1-2H3/b19-11+,20-12+
InChIKeyHJVFCULZWSFWSR-AYKLPDECSA-N
MW266.35 g/mol
LogP3.08
Rot. Bonds3

About 3-[(E)-N-[(E)-1-(3-aminophenyl)ethylideneamino]-C-methylcarbonimidoyl]aniline

3-[(E)-N-[(E)-1-(3-aminophenyl)ethylideneamino]-C-methylcarbonimidoyl]aniline (PubChem CID 5391974) has the molecular formula C16H18N4 and a molecular weight of 266.35 g/mol. Its IUPAC name is 3-[(E)-N-[(E)-1-(3-aminophenyl)ethylideneamino]-C-methylcarbonimidoyl]aniline.

Molecular Properties

Compound Name3-[(E)-N-[(E)-1-(3-aminophenyl)ethylideneamino]-C-methylcarbonimidoyl]aniline
PubChem CID5391974
Molecular FormulaC16H18N4
Molecular Weight266.35 g/mol
Exact Mass266.15
IUPAC Name3-[(E)-N-[(E)-1-(3-aminophenyl)ethylideneamino]-C-methylcarbonimidoyl]aniline
SMILESC/C(=N\N=C(/C)c1cccc(N)c1)c1cccc(N)c1
InChIInChI=1S/C16H18N4/c1-11(13-5-3-7-15(17)9-13)19-20-12(2)14-6-4-8-16(18)10-14/h3-10H,17-18H2,1-2H3/b19-11+,20-12+
InChIKeyHJVFCULZWSFWSR-AYKLPDECSA-N
XLogP3.08
TPSA76.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 3-[(E)-N-[(E)-1-(3-aminophenyl)ethylideneamino]-C-methylcarbonimidoyl]aniline?
The IUPAC name of 3-[(E)-N-[(E)-1-(3-aminophenyl)ethylideneamino]-C-methylcarbonimidoyl]aniline (CID 5391974) is 3-[(E)-N-[(E)-1-(3-aminophenyl)ethylideneamino]-C-methylcarbonimidoyl]aniline.
What is the SMILES notation for 3-[(E)-N-[(E)-1-(3-aminophenyl)ethylideneamino]-C-methylcarbonimidoyl]aniline?
The canonical SMILES for 3-[(E)-N-[(E)-1-(3-aminophenyl)ethylideneamino]-C-methylcarbonimidoyl]aniline is C/C(=N\N=C(/C)c1cccc(N)c1)c1cccc(N)c1.
What is the InChIKey of 3-[(E)-N-[(E)-1-(3-aminophenyl)ethylideneamino]-C-methylcarbonimidoyl]aniline?
The InChIKey is HJVFCULZWSFWSR-AYKLPDECSA-N. The full InChI is InChI=1S/C16H18N4/c1-11(13-5-3-7-15(17)9-13)19-20-12(2)14-6-4-8-16(18)10-14/h3-10H,17-18H2,1-2H3/b19-11+,20-12+.
What are the key properties of 3-[(E)-N-[(E)-1-(3-aminophenyl)ethylideneamino]-C-methylcarbonimidoyl]aniline?
3-[(E)-N-[(E)-1-(3-aminophenyl)ethylideneamino]-C-methylcarbonimidoyl]aniline has a molecular weight of 266.35 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-N-[(E)-1-(3-aminophenyl)ethylideneamino]-C-methylcarbonimidoyl]aniline is sourced from PubChem (CID 5391974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).