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

C14H21N3 — CID 89037598

IUPAC(1E)-1-(2-methyl-2,3,4,5-tetrahydrobenzimidazol-1-yl)hexa-1,5-dien-1-amine
SMILESC=CCC/C=C(\N)N1C2=C(CCC=C2)NC1C
InChIInChI=1S/C14H21N3/c1-3-4-5-10-14(15)17-11(2)16-12-8-6-7-9-13(12)17/h3,7,9-11,16H,1,4-6,8,15H2,2H3/b14-10+
InChIKeyRUBYPOPWRGZPHL-GXDHUFHOSA-N
MW231.34 g/mol
LogP2.57
Rot. Bonds4

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

(1E)-1-(2-methyl-2,3,4,5-tetrahydrobenzimidazol-1-yl)hexa-1,5-dien-1-amine (PubChem CID 89037598) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is (1E)-1-(2-methyl-2,3,4,5-tetrahydrobenzimidazol-1-yl)hexa-1,5-dien-1-amine.

Molecular Properties

Compound Name(1E)-1-(2-methyl-2,3,4,5-tetrahydrobenzimidazol-1-yl)hexa-1,5-dien-1-amine
PubChem CID89037598
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name(1E)-1-(2-methyl-2,3,4,5-tetrahydrobenzimidazol-1-yl)hexa-1,5-dien-1-amine
SMILESC=CCC/C=C(\N)N1C2=C(CCC=C2)NC1C
InChIInChI=1S/C14H21N3/c1-3-4-5-10-14(15)17-11(2)16-12-8-6-7-9-13(12)17/h3,7,9-11,16H,1,4-6,8,15H2,2H3/b14-10+
InChIKeyRUBYPOPWRGZPHL-GXDHUFHOSA-N
XLogP2.57
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-Tetrahydrobenzimidazol
CID 17791298
2-Methyltetrahydrobenzimidazole
CID 69589220
N'-ethyl-N-[(3Z)-1-fluorohexa-3,5-dien-3-yl]-N'-propylmethanediamine
CID 174319375
1-N-(1-fluoro-4H-inden-5-yl)-1-N',1-N'-dimethylethane-1,1-diamine
CID 174362794
1-N,4-N-diethyl-1-N'-fluorocyclohexa-2,4-diene-1,1,4-triamine
CID 175360509
2,6-Bis(1-butylimidazol-2-ylidene)pyridine
CID 129892216
4-Diethylamino-p-phenylenediamine
CID 149750270
2,3,4,5-tetrahydro-1H-benzimidazole;hydrochloride
CID 17791297
N-(2H-pyridin-1-ylmethyl)cyclopenten-1-amine;hydrochloride
CID 19049091
N-butylcyclohexa-1,5-dien-1-amine
CID 21431976
3-Butyl-1,2,3a,7a-tetrahydrobenzimidazole
CID 21479123
1,2,3,5,6,7-Hexahydropyrrolo[1,2-c]pyrimidine
CID 55300889

Frequently Asked Questions

What is the IUPAC name of (1E)-1-(2-methyl-2,3,4,5-tetrahydrobenzimidazol-1-yl)hexa-1,5-dien-1-amine?
The IUPAC name of (1E)-1-(2-methyl-2,3,4,5-tetrahydrobenzimidazol-1-yl)hexa-1,5-dien-1-amine (CID 89037598) is (1E)-1-(2-methyl-2,3,4,5-tetrahydrobenzimidazol-1-yl)hexa-1,5-dien-1-amine.
What is the SMILES notation for (1E)-1-(2-methyl-2,3,4,5-tetrahydrobenzimidazol-1-yl)hexa-1,5-dien-1-amine?
The canonical SMILES for (1E)-1-(2-methyl-2,3,4,5-tetrahydrobenzimidazol-1-yl)hexa-1,5-dien-1-amine is C=CCC/C=C(\N)N1C2=C(CCC=C2)NC1C.
What is the InChIKey of (1E)-1-(2-methyl-2,3,4,5-tetrahydrobenzimidazol-1-yl)hexa-1,5-dien-1-amine?
The InChIKey is RUBYPOPWRGZPHL-GXDHUFHOSA-N. The full InChI is InChI=1S/C14H21N3/c1-3-4-5-10-14(15)17-11(2)16-12-8-6-7-9-13(12)17/h3,7,9-11,16H,1,4-6,8,15H2,2H3/b14-10+.
What are the key properties of (1E)-1-(2-methyl-2,3,4,5-tetrahydrobenzimidazol-1-yl)hexa-1,5-dien-1-amine?
(1E)-1-(2-methyl-2,3,4,5-tetrahydrobenzimidazol-1-yl)hexa-1,5-dien-1-amine has a molecular weight of 231.34 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(2-methyl-2,3,4,5-tetrahydrobenzimidazol-1-yl)hexa-1,5-dien-1-amine is sourced from PubChem (CID 89037598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).