(Z)-4-(4-aminophenyl)-1-N-[(methylideneamino)methyl]but-3-ene-1,2,4-triamine;(3Z)-hexa-1,3,5-triene

C18H27N5 — CID 143204563

IUPAC(Z)-4-(4-aminophenyl)-1-N-[(methylideneamino)methyl]but-3-ene-1,2,4-triamine;(3Z)-hexa-1,3,5-triene
SMILESC=C/C=C\C=C.C=NCNCC(N)/C=C(\N)c1ccc(N)cc1
InChIInChI=1S/C12H19N5.C6H8/c1-16-8-17-7-11(14)6-12(15)9-2-4-10(13)5-3-9;1-3-5-6-4-2/h2-6,11,17H,1,7-8,13-15H2;3-6H,1-2H2/b12-6-;6-5-
InChIKeyPLMUGUIVBIYSBH-JAFDBPJCSA-N
MW313.45 g/mol
LogP2.06
Rot. Bonds8

About (Z)-4-(4-aminophenyl)-1-N-[(methylideneamino)methyl]but-3-ene-1,2,4-triamine;(3Z)-hexa-1,3,5-triene

(Z)-4-(4-aminophenyl)-1-N-[(methylideneamino)methyl]but-3-ene-1,2,4-triamine;(3Z)-hexa-1,3,5-triene (PubChem CID 143204563) has the molecular formula C18H27N5 and a molecular weight of 313.45 g/mol. Its IUPAC name is (Z)-4-(4-aminophenyl)-1-N-[(methylideneamino)methyl]but-3-ene-1,2,4-triamine;(3Z)-hexa-1,3,5-triene.

Molecular Properties

Compound Name(Z)-4-(4-aminophenyl)-1-N-[(methylideneamino)methyl]but-3-ene-1,2,4-triamine;(3Z)-hexa-1,3,5-triene
PubChem CID143204563
Molecular FormulaC18H27N5
Molecular Weight313.45 g/mol
Exact Mass313.23
IUPAC Name(Z)-4-(4-aminophenyl)-1-N-[(methylideneamino)methyl]but-3-ene-1,2,4-triamine;(3Z)-hexa-1,3,5-triene
SMILESC=C/C=C\C=C.C=NCNCC(N)/C=C(\N)c1ccc(N)cc1
InChIInChI=1S/C12H19N5.C6H8/c1-16-8-17-7-11(14)6-12(15)9-2-4-10(13)5-3-9;1-3-5-6-4-2/h2-6,11,17H,1,7-8,13-15H2;3-6H,1-2H2/b12-6-;6-5-
InChIKeyPLMUGUIVBIYSBH-JAFDBPJCSA-N
XLogP2.06
TPSA102.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(4-aminophenyl)-1-N-[(methylideneamino)methyl]but-3-ene-1,2,4-triamine;(3Z)-hexa-1,3,5-triene?
The IUPAC name of (Z)-4-(4-aminophenyl)-1-N-[(methylideneamino)methyl]but-3-ene-1,2,4-triamine;(3Z)-hexa-1,3,5-triene (CID 143204563) is (Z)-4-(4-aminophenyl)-1-N-[(methylideneamino)methyl]but-3-ene-1,2,4-triamine;(3Z)-hexa-1,3,5-triene.
What is the SMILES notation for (Z)-4-(4-aminophenyl)-1-N-[(methylideneamino)methyl]but-3-ene-1,2,4-triamine;(3Z)-hexa-1,3,5-triene?
The canonical SMILES for (Z)-4-(4-aminophenyl)-1-N-[(methylideneamino)methyl]but-3-ene-1,2,4-triamine;(3Z)-hexa-1,3,5-triene is C=C/C=C\C=C.C=NCNCC(N)/C=C(\N)c1ccc(N)cc1.
What is the InChIKey of (Z)-4-(4-aminophenyl)-1-N-[(methylideneamino)methyl]but-3-ene-1,2,4-triamine;(3Z)-hexa-1,3,5-triene?
The InChIKey is PLMUGUIVBIYSBH-JAFDBPJCSA-N. The full InChI is InChI=1S/C12H19N5.C6H8/c1-16-8-17-7-11(14)6-12(15)9-2-4-10(13)5-3-9;1-3-5-6-4-2/h2-6,11,17H,1,7-8,13-15H2;3-6H,1-2H2/b12-6-;6-5-.
What are the key properties of (Z)-4-(4-aminophenyl)-1-N-[(methylideneamino)methyl]but-3-ene-1,2,4-triamine;(3Z)-hexa-1,3,5-triene?
(Z)-4-(4-aminophenyl)-1-N-[(methylideneamino)methyl]but-3-ene-1,2,4-triamine;(3Z)-hexa-1,3,5-triene has a molecular weight of 313.45 g/mol, XLogP of 2.06, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4-aminophenyl)-1-N-[(methylideneamino)methyl]but-3-ene-1,2,4-triamine;(3Z)-hexa-1,3,5-triene is sourced from PubChem (CID 143204563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).