3-(2,3-dimethylimidazol-3-ium-1-yl)propan-1-amine

C8H16N3+ — CID 59888515

IUPAC3-(2,3-dimethylimidazol-3-ium-1-yl)propan-1-amine
SMILESCc1n(CCCN)cc[n+]1C
InChIInChI=1S/C8H16N3/c1-8-10(2)6-7-11(8)5-3-4-9/h6-7H,3-5,9H2,1-2H3/q+1
InChIKeyRGGWHDPLSNZKCX-UHFFFAOYSA-N
MW154.24 g/mol
LogP-0.03
Rot. Bonds3

About 3-(2,3-dimethylimidazol-3-ium-1-yl)propan-1-amine

3-(2,3-dimethylimidazol-3-ium-1-yl)propan-1-amine (PubChem CID 59888515) has the molecular formula C8H16N3+ and a molecular weight of 154.24 g/mol. Its IUPAC name is 3-(2,3-dimethylimidazol-3-ium-1-yl)propan-1-amine.

Molecular Properties

Compound Name3-(2,3-dimethylimidazol-3-ium-1-yl)propan-1-amine
PubChem CID59888515
Molecular FormulaC8H16N3+
Molecular Weight154.24 g/mol
Exact Mass154.13
IUPAC Name3-(2,3-dimethylimidazol-3-ium-1-yl)propan-1-amine
SMILESCc1n(CCCN)cc[n+]1C
InChIInChI=1S/C8H16N3/c1-8-10(2)6-7-11(8)5-3-4-9/h6-7H,3-5,9H2,1-2H3/q+1
InChIKeyRGGWHDPLSNZKCX-UHFFFAOYSA-N
XLogP-0.03
TPSA34.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.24
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Butylimidazole
CID 61347
1,2-Dimethylimidazole
CID 15617
2-Ethylimidazole
CID 66130
1H-Imidazole-1-propanamine
CID 78736
1-Ethyl-3-methylimidazolium chloride
CID 2734160
1H-Imidazolium, 3-ethyl-1-methyl-, salt with N-cyanocyanamide (1:1)
CID 11159638
1-Pentyl-1H-imidazole
CID 529334
1-Butyl-3-methylimidazolium chloride
CID 2734161
1,3,5-Triazine-2,4-diamine, 6-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-
CID 162320
1-Dodecylimidazole
CID 78002
n-Propylimidazole
CID 118785
1-Hexyl-3-methylimidazolium chloride
CID 2734163

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylimidazol-3-ium-1-yl)propan-1-amine?
The IUPAC name of 3-(2,3-dimethylimidazol-3-ium-1-yl)propan-1-amine (CID 59888515) is 3-(2,3-dimethylimidazol-3-ium-1-yl)propan-1-amine.
What is the SMILES notation for 3-(2,3-dimethylimidazol-3-ium-1-yl)propan-1-amine?
The canonical SMILES for 3-(2,3-dimethylimidazol-3-ium-1-yl)propan-1-amine is Cc1n(CCCN)cc[n+]1C.
What is the InChIKey of 3-(2,3-dimethylimidazol-3-ium-1-yl)propan-1-amine?
The InChIKey is RGGWHDPLSNZKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N3/c1-8-10(2)6-7-11(8)5-3-4-9/h6-7H,3-5,9H2,1-2H3/q+1.
What are the key properties of 3-(2,3-dimethylimidazol-3-ium-1-yl)propan-1-amine?
3-(2,3-dimethylimidazol-3-ium-1-yl)propan-1-amine has a molecular weight of 154.24 g/mol, XLogP of -0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylimidazol-3-ium-1-yl)propan-1-amine is sourced from PubChem (CID 59888515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).