(1Z,3Z)-5-(3-methyl-1,2,6,7-tetrahydrobenzimidazol-2-yl)hexa-1,3,5-trien-1-amine

C14H19N3 — CID 89053476

IUPAC(1Z,3Z)-5-(3-methyl-1,2,6,7-tetrahydrobenzimidazol-2-yl)hexa-1,3,5-trien-1-amine
SMILESC=C(/C=C\C=C/N)C1NC2=C(C=CCC2)N1C
InChIInChI=1S/C14H19N3/c1-11(7-5-6-10-15)14-16-12-8-3-4-9-13(12)17(14)2/h4-7,9-10,14,16H,1,3,8,15H2,2H3/b7-5-,10-6-
InChIKeyWXUYAGQCCWASPG-FWXHXWNTSA-N
MW229.33 g/mol
LogP1.99
Rot. Bonds3

About (1Z,3Z)-5-(3-methyl-1,2,6,7-tetrahydrobenzimidazol-2-yl)hexa-1,3,5-trien-1-amine

(1Z,3Z)-5-(3-methyl-1,2,6,7-tetrahydrobenzimidazol-2-yl)hexa-1,3,5-trien-1-amine (PubChem CID 89053476) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is (1Z,3Z)-5-(3-methyl-1,2,6,7-tetrahydrobenzimidazol-2-yl)hexa-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1Z,3Z)-5-(3-methyl-1,2,6,7-tetrahydrobenzimidazol-2-yl)hexa-1,3,5-trien-1-amine
PubChem CID89053476
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name(1Z,3Z)-5-(3-methyl-1,2,6,7-tetrahydrobenzimidazol-2-yl)hexa-1,3,5-trien-1-amine
SMILESC=C(/C=C\C=C/N)C1NC2=C(C=CCC2)N1C
InChIInChI=1S/C14H19N3/c1-11(7-5-6-10-15)14-16-12-8-3-4-9-13(12)17(14)2/h4-7,9-10,14,16H,1,3,8,15H2,2H3/b7-5-,10-6-
InChIKeyWXUYAGQCCWASPG-FWXHXWNTSA-N
XLogP1.99
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z,3Z)-5-(3-methyl-1,2,6,7-tetrahydrobenzimidazol-2-yl)hexa-1,3,5-trien-1-amine?
The IUPAC name of (1Z,3Z)-5-(3-methyl-1,2,6,7-tetrahydrobenzimidazol-2-yl)hexa-1,3,5-trien-1-amine (CID 89053476) is (1Z,3Z)-5-(3-methyl-1,2,6,7-tetrahydrobenzimidazol-2-yl)hexa-1,3,5-trien-1-amine.
What is the SMILES notation for (1Z,3Z)-5-(3-methyl-1,2,6,7-tetrahydrobenzimidazol-2-yl)hexa-1,3,5-trien-1-amine?
The canonical SMILES for (1Z,3Z)-5-(3-methyl-1,2,6,7-tetrahydrobenzimidazol-2-yl)hexa-1,3,5-trien-1-amine is C=C(/C=C\C=C/N)C1NC2=C(C=CCC2)N1C.
What is the InChIKey of (1Z,3Z)-5-(3-methyl-1,2,6,7-tetrahydrobenzimidazol-2-yl)hexa-1,3,5-trien-1-amine?
The InChIKey is WXUYAGQCCWASPG-FWXHXWNTSA-N. The full InChI is InChI=1S/C14H19N3/c1-11(7-5-6-10-15)14-16-12-8-3-4-9-13(12)17(14)2/h4-7,9-10,14,16H,1,3,8,15H2,2H3/b7-5-,10-6-.
What are the key properties of (1Z,3Z)-5-(3-methyl-1,2,6,7-tetrahydrobenzimidazol-2-yl)hexa-1,3,5-trien-1-amine?
(1Z,3Z)-5-(3-methyl-1,2,6,7-tetrahydrobenzimidazol-2-yl)hexa-1,3,5-trien-1-amine has a molecular weight of 229.33 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-5-(3-methyl-1,2,6,7-tetrahydrobenzimidazol-2-yl)hexa-1,3,5-trien-1-amine is sourced from PubChem (CID 89053476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).