3-(1,3-diethylbenzimidazol-1-ium-5-yl)oxypropan-1-amine;chloride;hydrochloride

C14H23Cl2N3O — CID 142755310

IUPAC3-(1,3-diethylbenzimidazol-1-ium-5-yl)oxypropan-1-amine;chloride;hydrochloride
SMILESCCn1c[n+](CC)c2ccc(OCCCN)cc21.Cl.[Cl-]
InChIInChI=1S/C14H22N3O.2ClH/c1-3-16-11-17(4-2)14-10-12(6-7-13(14)16)18-9-5-8-15;;/h6-7,10-11H,3-5,8-9,15H2,1-2H3;2*1H/q+1;;/p-1
InChIKeyZLLLEOIYMPOLGW-UHFFFAOYSA-M
MW320.26 g/mol
LogP-0.88
Rot. Bonds6

About 3-(1,3-diethylbenzimidazol-1-ium-5-yl)oxypropan-1-amine;chloride;hydrochloride

3-(1,3-diethylbenzimidazol-1-ium-5-yl)oxypropan-1-amine;chloride;hydrochloride (PubChem CID 142755310) has the molecular formula C14H23Cl2N3O and a molecular weight of 320.26 g/mol. Its IUPAC name is 3-(1,3-diethylbenzimidazol-1-ium-5-yl)oxypropan-1-amine;chloride;hydrochloride.

Molecular Properties

Compound Name3-(1,3-diethylbenzimidazol-1-ium-5-yl)oxypropan-1-amine;chloride;hydrochloride
PubChem CID142755310
Molecular FormulaC14H23Cl2N3O
Molecular Weight320.26 g/mol
Exact Mass319.12
IUPAC Name3-(1,3-diethylbenzimidazol-1-ium-5-yl)oxypropan-1-amine;chloride;hydrochloride
SMILESCCn1c[n+](CC)c2ccc(OCCCN)cc21.Cl.[Cl-]
InChIInChI=1S/C14H22N3O.2ClH/c1-3-16-11-17(4-2)14-10-12(6-7-13(14)16)18-9-5-8-15;;/h6-7,10-11H,3-5,8-9,15H2,1-2H3;2*1H/q+1;;/p-1
InChIKeyZLLLEOIYMPOLGW-UHFFFAOYSA-M
XLogP-0.88
TPSA44.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4R,5S)-6-[2-(1,3-diethylbenzimidazol-1-ium-5-yl)oxyethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol
CID 142755376
3-ethyl-1-[4-(3-ethyl-5-methylbenzimidazol-1-ium-1-yl)butyl]-5-methylbenzimidazol-1-ium
CID 11222632
3-[4-(3-aminopropoxy)phenoxy]propan-1-amine
CID 3650737
3-(1-methylindol-5-yl)oxypropan-1-amine
CID 84672497
3-(4-hexoxyphenoxy)propan-1-amine
CID 90318959
3-quinoxalin-6-yloxypropan-1-amine
CID 82189749
3-(4-chlorophenoxy)propan-1-amine;hydrochloride
CID 53439626
3-(3-chloro-4-ethoxyphenoxy)propan-1-amine
CID 98783905
3-[3-(1-fluoroethyl)phenoxy]propan-1-amine
CID 115021072
3-(4-bromo-3-methylphenoxy)propan-1-amine
CID 83133338
3-(1H-indol-5-yloxy)propan-1-amine
CID 84662713
3-(4-ethylsulfanylphenoxy)propan-1-amine
CID 98783329

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-diethylbenzimidazol-1-ium-5-yl)oxypropan-1-amine;chloride;hydrochloride?
The IUPAC name of 3-(1,3-diethylbenzimidazol-1-ium-5-yl)oxypropan-1-amine;chloride;hydrochloride (CID 142755310) is 3-(1,3-diethylbenzimidazol-1-ium-5-yl)oxypropan-1-amine;chloride;hydrochloride.
What is the SMILES notation for 3-(1,3-diethylbenzimidazol-1-ium-5-yl)oxypropan-1-amine;chloride;hydrochloride?
The canonical SMILES for 3-(1,3-diethylbenzimidazol-1-ium-5-yl)oxypropan-1-amine;chloride;hydrochloride is CCn1c[n+](CC)c2ccc(OCCCN)cc21.Cl.[Cl-].
What is the InChIKey of 3-(1,3-diethylbenzimidazol-1-ium-5-yl)oxypropan-1-amine;chloride;hydrochloride?
The InChIKey is ZLLLEOIYMPOLGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H22N3O.2ClH/c1-3-16-11-17(4-2)14-10-12(6-7-13(14)16)18-9-5-8-15;;/h6-7,10-11H,3-5,8-9,15H2,1-2H3;2*1H/q+1;;/p-1.
What are the key properties of 3-(1,3-diethylbenzimidazol-1-ium-5-yl)oxypropan-1-amine;chloride;hydrochloride?
3-(1,3-diethylbenzimidazol-1-ium-5-yl)oxypropan-1-amine;chloride;hydrochloride has a molecular weight of 320.26 g/mol, XLogP of -0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-diethylbenzimidazol-1-ium-5-yl)oxypropan-1-amine;chloride;hydrochloride is sourced from PubChem (CID 142755310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).