1-(2,3-dimethylbutyl)-5-[(2S)-pyrrolidin-2-yl]imidazole

C13H23N3 — CID 104943295

IUPAC1-(2,3-dimethylbutyl)-5-[(2S)-pyrrolidin-2-yl]imidazole
SMILESCC(C)C(C)Cn1cncc1[C@@H]1CCCN1
InChIInChI=1S/C13H23N3/c1-10(2)11(3)8-16-9-14-7-13(16)12-5-4-6-15-12/h7,9-12,15H,4-6,8H2,1-3H3/t11?,12-/m0/s1
InChIKeyPDWAUGLAMJYUIC-KIYNQFGBSA-N
MW221.35 g/mol
LogP2.60
Rot. Bonds4

About 1-(2,3-dimethylbutyl)-5-[(2S)-pyrrolidin-2-yl]imidazole

1-(2,3-dimethylbutyl)-5-[(2S)-pyrrolidin-2-yl]imidazole (PubChem CID 104943295) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is 1-(2,3-dimethylbutyl)-5-[(2S)-pyrrolidin-2-yl]imidazole.

Molecular Properties

Compound Name1-(2,3-dimethylbutyl)-5-[(2S)-pyrrolidin-2-yl]imidazole
PubChem CID104943295
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC Name1-(2,3-dimethylbutyl)-5-[(2S)-pyrrolidin-2-yl]imidazole
SMILESCC(C)C(C)Cn1cncc1[C@@H]1CCCN1
InChIInChI=1S/C13H23N3/c1-10(2)11(3)8-16-9-14-7-13(16)12-5-4-6-15-12/h7,9-12,15H,4-6,8H2,1-3H3/t11?,12-/m0/s1
InChIKeyPDWAUGLAMJYUIC-KIYNQFGBSA-N
XLogP2.60
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methyl-2-propan-2-ylbutyl)-5-[(2S)-pyrrolidin-2-yl]imidazole
CID 102909128
1-ethyl-5-pyrrolidin-2-ylimidazole
CID 66134082
1-(2-ethylbutyl)-5-[(2S)-pyrrolidin-2-yl]imidazole
CID 104943987
1-(2-methyl-3-methylsulfanylpropyl)-5-pyrrolidin-2-ylimidazole
CID 114706051
1-(2-methyl-3-methylsulfanylpropyl)-5-[(2S)-pyrrolidin-2-yl]imidazole
CID 104943113
1-(2-ethoxypropyl)-5-pyrrolidin-2-ylimidazole
CID 114707453
2-[3-(2-methylbutyl)imidazol-4-yl]piperidine
CID 114705654
1-(2-phenylpropyl)-5-[(2S)-pyrrolidin-2-yl]imidazole
CID 104943849
1-(4-methylpentyl)-5-[(2S)-pyrrolidin-2-yl]imidazole
CID 104943065
1-(1-methoxy-3-methylbutan-2-yl)-5-pyrrolidin-2-ylimidazole
CID 114706396
1-hexan-2-yl-5-pyrrolidin-2-ylimidazole
CID 114705557
5-pyrrolidin-2-yl-1-(2,2,3,3-tetrafluoropropyl)imidazole
CID 106291736

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylbutyl)-5-[(2S)-pyrrolidin-2-yl]imidazole?
The IUPAC name of 1-(2,3-dimethylbutyl)-5-[(2S)-pyrrolidin-2-yl]imidazole (CID 104943295) is 1-(2,3-dimethylbutyl)-5-[(2S)-pyrrolidin-2-yl]imidazole.
What is the SMILES notation for 1-(2,3-dimethylbutyl)-5-[(2S)-pyrrolidin-2-yl]imidazole?
The canonical SMILES for 1-(2,3-dimethylbutyl)-5-[(2S)-pyrrolidin-2-yl]imidazole is CC(C)C(C)Cn1cncc1[C@@H]1CCCN1.
What is the InChIKey of 1-(2,3-dimethylbutyl)-5-[(2S)-pyrrolidin-2-yl]imidazole?
The InChIKey is PDWAUGLAMJYUIC-KIYNQFGBSA-N. The full InChI is InChI=1S/C13H23N3/c1-10(2)11(3)8-16-9-14-7-13(16)12-5-4-6-15-12/h7,9-12,15H,4-6,8H2,1-3H3/t11?,12-/m0/s1.
What are the key properties of 1-(2,3-dimethylbutyl)-5-[(2S)-pyrrolidin-2-yl]imidazole?
1-(2,3-dimethylbutyl)-5-[(2S)-pyrrolidin-2-yl]imidazole has a molecular weight of 221.35 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylbutyl)-5-[(2S)-pyrrolidin-2-yl]imidazole is sourced from PubChem (CID 104943295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).