4-N-[(3E,5E)-6-aminohepta-1,3,5-trien-3-yl]-4-N-(4-aminophenyl)benzene-1,4-diamine

C19H22N4 — CID 129089444

IUPAC4-N-[(3E,5E)-6-aminohepta-1,3,5-trien-3-yl]-4-N-(4-aminophenyl)benzene-1,4-diamine
SMILESC=C/C(=C\C=C(/C)N)N(c1ccc(N)cc1)c1ccc(N)cc1
InChIInChI=1S/C19H22N4/c1-3-17(9-4-14(2)20)23(18-10-5-15(21)6-11-18)19-12-7-16(22)8-13-19/h3-13H,1,20-22H2,2H3/b14-4+,17-9+
InChIKeyOGLQWXSSHXFZRQ-YVOKAPOOSA-N
MW306.41 g/mol
LogP3.92
Rot. Bonds5

About 4-N-[(3E,5E)-6-aminohepta-1,3,5-trien-3-yl]-4-N-(4-aminophenyl)benzene-1,4-diamine

4-N-[(3E,5E)-6-aminohepta-1,3,5-trien-3-yl]-4-N-(4-aminophenyl)benzene-1,4-diamine (PubChem CID 129089444) has the molecular formula C19H22N4 and a molecular weight of 306.41 g/mol. Its IUPAC name is 4-N-[(3E,5E)-6-aminohepta-1,3,5-trien-3-yl]-4-N-(4-aminophenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[(3E,5E)-6-aminohepta-1,3,5-trien-3-yl]-4-N-(4-aminophenyl)benzene-1,4-diamine
PubChem CID129089444
Molecular FormulaC19H22N4
Molecular Weight306.41 g/mol
Exact Mass306.18
IUPAC Name4-N-[(3E,5E)-6-aminohepta-1,3,5-trien-3-yl]-4-N-(4-aminophenyl)benzene-1,4-diamine
SMILESC=C/C(=C\C=C(/C)N)N(c1ccc(N)cc1)c1ccc(N)cc1
InChIInChI=1S/C19H22N4/c1-3-17(9-4-14(2)20)23(18-10-5-15(21)6-11-18)19-12-7-16(22)8-13-19/h3-13H,1,20-22H2,2H3/b14-4+,17-9+
InChIKeyOGLQWXSSHXFZRQ-YVOKAPOOSA-N
XLogP3.92
TPSA81.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', '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-N-[(3E,5E)-6-aminohepta-1,3,5-trien-3-yl]-4-N-(4-aminophenyl)benzene-1,4-diamine?
The IUPAC name of 4-N-[(3E,5E)-6-aminohepta-1,3,5-trien-3-yl]-4-N-(4-aminophenyl)benzene-1,4-diamine (CID 129089444) is 4-N-[(3E,5E)-6-aminohepta-1,3,5-trien-3-yl]-4-N-(4-aminophenyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-[(3E,5E)-6-aminohepta-1,3,5-trien-3-yl]-4-N-(4-aminophenyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-[(3E,5E)-6-aminohepta-1,3,5-trien-3-yl]-4-N-(4-aminophenyl)benzene-1,4-diamine is C=C/C(=C\C=C(/C)N)N(c1ccc(N)cc1)c1ccc(N)cc1.
What is the InChIKey of 4-N-[(3E,5E)-6-aminohepta-1,3,5-trien-3-yl]-4-N-(4-aminophenyl)benzene-1,4-diamine?
The InChIKey is OGLQWXSSHXFZRQ-YVOKAPOOSA-N. The full InChI is InChI=1S/C19H22N4/c1-3-17(9-4-14(2)20)23(18-10-5-15(21)6-11-18)19-12-7-16(22)8-13-19/h3-13H,1,20-22H2,2H3/b14-4+,17-9+.
What are the key properties of 4-N-[(3E,5E)-6-aminohepta-1,3,5-trien-3-yl]-4-N-(4-aminophenyl)benzene-1,4-diamine?
4-N-[(3E,5E)-6-aminohepta-1,3,5-trien-3-yl]-4-N-(4-aminophenyl)benzene-1,4-diamine has a molecular weight of 306.41 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3E,5E)-6-aminohepta-1,3,5-trien-3-yl]-4-N-(4-aminophenyl)benzene-1,4-diamine is sourced from PubChem (CID 129089444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).