4-[(1Z,3E)-3-(4-aminophenoxy)hexa-1,3,5-trienoxy]aniline

C18H18N2O2 — CID 88900137

IUPAC4-[(1Z,3E)-3-(4-aminophenoxy)hexa-1,3,5-trienoxy]aniline
SMILESC=C/C=C(\C=C/Oc1ccc(N)cc1)Oc1ccc(N)cc1
InChIInChI=1S/C18H18N2O2/c1-2-3-17(22-18-10-6-15(20)7-11-18)12-13-21-16-8-4-14(19)5-9-16/h2-13H,1,19-20H2/b13-12-,17-3+
InChIKeyCIWCIEHKBYOQRB-AYEHTEFMSA-N
MW294.35 g/mol
LogP3.89
Rot. Bonds6

About 4-[(1Z,3E)-3-(4-aminophenoxy)hexa-1,3,5-trienoxy]aniline

4-[(1Z,3E)-3-(4-aminophenoxy)hexa-1,3,5-trienoxy]aniline (PubChem CID 88900137) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 4-[(1Z,3E)-3-(4-aminophenoxy)hexa-1,3,5-trienoxy]aniline.

Molecular Properties

Compound Name4-[(1Z,3E)-3-(4-aminophenoxy)hexa-1,3,5-trienoxy]aniline
PubChem CID88900137
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name4-[(1Z,3E)-3-(4-aminophenoxy)hexa-1,3,5-trienoxy]aniline
SMILESC=C/C=C(\C=C/Oc1ccc(N)cc1)Oc1ccc(N)cc1
InChIInChI=1S/C18H18N2O2/c1-2-3-17(22-18-10-6-15(20)7-11-18)12-13-21-16-8-4-14(19)5-9-16/h2-13H,1,19-20H2/b13-12-,17-3+
InChIKeyCIWCIEHKBYOQRB-AYEHTEFMSA-N
XLogP3.89
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1Z,3E)-3-(4-aminophenoxy)hexa-1,3,5-trienoxy]aniline?
The IUPAC name of 4-[(1Z,3E)-3-(4-aminophenoxy)hexa-1,3,5-trienoxy]aniline (CID 88900137) is 4-[(1Z,3E)-3-(4-aminophenoxy)hexa-1,3,5-trienoxy]aniline.
What is the SMILES notation for 4-[(1Z,3E)-3-(4-aminophenoxy)hexa-1,3,5-trienoxy]aniline?
The canonical SMILES for 4-[(1Z,3E)-3-(4-aminophenoxy)hexa-1,3,5-trienoxy]aniline is C=C/C=C(\C=C/Oc1ccc(N)cc1)Oc1ccc(N)cc1.
What is the InChIKey of 4-[(1Z,3E)-3-(4-aminophenoxy)hexa-1,3,5-trienoxy]aniline?
The InChIKey is CIWCIEHKBYOQRB-AYEHTEFMSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-2-3-17(22-18-10-6-15(20)7-11-18)12-13-21-16-8-4-14(19)5-9-16/h2-13H,1,19-20H2/b13-12-,17-3+.
What are the key properties of 4-[(1Z,3E)-3-(4-aminophenoxy)hexa-1,3,5-trienoxy]aniline?
4-[(1Z,3E)-3-(4-aminophenoxy)hexa-1,3,5-trienoxy]aniline has a molecular weight of 294.35 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z,3E)-3-(4-aminophenoxy)hexa-1,3,5-trienoxy]aniline is sourced from PubChem (CID 88900137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).