1-butyl-3-methyl-4,5-dihydroimidazol-3-ium-2-amine

C8H18N3+ — CID 162358246

IUPAC1-butyl-3-methyl-4,5-dihydroimidazol-3-ium-2-amine
SMILESCCCCN1CC[N+](C)=C1N
InChIInChI=1S/C8H17N3/c1-3-4-5-11-7-6-10(2)8(11)9/h9H,3-7H2,1-2H3/p+1
InChIKeyQMVCHADSVQOUJU-UHFFFAOYSA-O
MW156.25 g/mol
LogP0.06
Rot. Bonds3

About 1-butyl-3-methyl-4,5-dihydroimidazol-3-ium-2-amine

1-butyl-3-methyl-4,5-dihydroimidazol-3-ium-2-amine (PubChem CID 162358246) has the molecular formula C8H18N3+ and a molecular weight of 156.25 g/mol. Its IUPAC name is 1-butyl-3-methyl-4,5-dihydroimidazol-3-ium-2-amine.

Molecular Properties

Compound Name1-butyl-3-methyl-4,5-dihydroimidazol-3-ium-2-amine
PubChem CID162358246
Molecular FormulaC8H18N3+
Molecular Weight156.25 g/mol
Exact Mass156.15
IUPAC Name1-butyl-3-methyl-4,5-dihydroimidazol-3-ium-2-amine
SMILESCCCCN1CC[N+](C)=C1N
InChIInChI=1S/C8H17N3/c1-3-4-5-11-7-6-10(2)8(11)9/h9H,3-7H2,1-2H3/p+1
InChIKeyQMVCHADSVQOUJU-UHFFFAOYSA-O
XLogP0.06
TPSA32.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 50.06
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

1-butyl-2-chloro-3-methyl-4,5-dihydroimidazol-3-ium;ethane
CID 162358295
1-heptyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylic acid
CID 138677949
1-methyl-3-pentyl-4,5-dihydroimidazol-1-ium-2-carboxylate
CID 138678018
1-heptyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylate
CID 138677948
1,3-dibutylimidazolidin-2-one
CID 20887
1,3-dimethyl-2-pentan-3-yl-4,5-dihydroimidazol-1-ium
CID 138638421
1-butyl-3-fluoropyrrolidin-2-one
CID 45088613
1-butyl-3-propan-2-ylpyrrolidin-2-one
CID 139951375
2-fluoro-1,3-dihexyl-4,5-dihydroimidazol-1-ium
CID 22002619
1-butyl-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium
CID 102179760
1,4-dibutylpiperazine-2,5-dione
CID 19902955
1-butyl-4-methyl-4,5-dihydroimidazol-2-amine
CID 45088430

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methyl-4,5-dihydroimidazol-3-ium-2-amine?
The IUPAC name of 1-butyl-3-methyl-4,5-dihydroimidazol-3-ium-2-amine (CID 162358246) is 1-butyl-3-methyl-4,5-dihydroimidazol-3-ium-2-amine.
What is the SMILES notation for 1-butyl-3-methyl-4,5-dihydroimidazol-3-ium-2-amine?
The canonical SMILES for 1-butyl-3-methyl-4,5-dihydroimidazol-3-ium-2-amine is CCCCN1CC[N+](C)=C1N.
What is the InChIKey of 1-butyl-3-methyl-4,5-dihydroimidazol-3-ium-2-amine?
The InChIKey is QMVCHADSVQOUJU-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H17N3/c1-3-4-5-11-7-6-10(2)8(11)9/h9H,3-7H2,1-2H3/p+1.
What are the key properties of 1-butyl-3-methyl-4,5-dihydroimidazol-3-ium-2-amine?
1-butyl-3-methyl-4,5-dihydroimidazol-3-ium-2-amine has a molecular weight of 156.25 g/mol, XLogP of 0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methyl-4,5-dihydroimidazol-3-ium-2-amine is sourced from PubChem (CID 162358246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).