(3E)-3-(1-methyl-4,5-dihydrobenzimidazol-2-yl)hexa-3,5-dien-1-amine

C14H19N3 — CID 89038734

IUPAC(3E)-3-(1-methyl-4,5-dihydrobenzimidazol-2-yl)hexa-3,5-dien-1-amine
SMILESC=C/C=C(\CCN)c1nc2c(n1C)C=CCC2
InChIInChI=1S/C14H19N3/c1-3-6-11(9-10-15)14-16-12-7-4-5-8-13(12)17(14)2/h3,5-6,8H,1,4,7,9-10,15H2,2H3/b11-6+
InChIKeyZQQPEMMCZJHVAT-IZZDOVSWSA-N
MW229.33 g/mol
LogP2.30
Rot. Bonds4

About (3E)-3-(1-methyl-4,5-dihydrobenzimidazol-2-yl)hexa-3,5-dien-1-amine

(3E)-3-(1-methyl-4,5-dihydrobenzimidazol-2-yl)hexa-3,5-dien-1-amine (PubChem CID 89038734) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is (3E)-3-(1-methyl-4,5-dihydrobenzimidazol-2-yl)hexa-3,5-dien-1-amine.

Molecular Properties

Compound Name(3E)-3-(1-methyl-4,5-dihydrobenzimidazol-2-yl)hexa-3,5-dien-1-amine
PubChem CID89038734
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name(3E)-3-(1-methyl-4,5-dihydrobenzimidazol-2-yl)hexa-3,5-dien-1-amine
SMILESC=C/C=C(\CCN)c1nc2c(n1C)C=CCC2
InChIInChI=1S/C14H19N3/c1-3-6-11(9-10-15)14-16-12-7-4-5-8-13(12)17(14)2/h3,5-6,8H,1,4,7,9-10,15H2,2H3/b11-6+
InChIKeyZQQPEMMCZJHVAT-IZZDOVSWSA-N
XLogP2.30
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 52.30
H-Bond Donors ≤ 51
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 (3E)-3-(1-methyl-4,5-dihydrobenzimidazol-2-yl)hexa-3,5-dien-1-amine?
The IUPAC name of (3E)-3-(1-methyl-4,5-dihydrobenzimidazol-2-yl)hexa-3,5-dien-1-amine (CID 89038734) is (3E)-3-(1-methyl-4,5-dihydrobenzimidazol-2-yl)hexa-3,5-dien-1-amine.
What is the SMILES notation for (3E)-3-(1-methyl-4,5-dihydrobenzimidazol-2-yl)hexa-3,5-dien-1-amine?
The canonical SMILES for (3E)-3-(1-methyl-4,5-dihydrobenzimidazol-2-yl)hexa-3,5-dien-1-amine is C=C/C=C(\CCN)c1nc2c(n1C)C=CCC2.
What is the InChIKey of (3E)-3-(1-methyl-4,5-dihydrobenzimidazol-2-yl)hexa-3,5-dien-1-amine?
The InChIKey is ZQQPEMMCZJHVAT-IZZDOVSWSA-N. The full InChI is InChI=1S/C14H19N3/c1-3-6-11(9-10-15)14-16-12-7-4-5-8-13(12)17(14)2/h3,5-6,8H,1,4,7,9-10,15H2,2H3/b11-6+.
What are the key properties of (3E)-3-(1-methyl-4,5-dihydrobenzimidazol-2-yl)hexa-3,5-dien-1-amine?
(3E)-3-(1-methyl-4,5-dihydrobenzimidazol-2-yl)hexa-3,5-dien-1-amine has a molecular weight of 229.33 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(1-methyl-4,5-dihydrobenzimidazol-2-yl)hexa-3,5-dien-1-amine is sourced from PubChem (CID 89038734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).