1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-ol

C13H22N4O — CID 114529815

IUPAC1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-ol
SMILESCn1ccnc1CCC(O)C1CN2CCN1CC2
InChIInChI=1S/C13H22N4O/c1-15-5-4-14-13(15)3-2-12(18)11-10-16-6-8-17(11)9-7-16/h4-5,11-12,18H,2-3,6-10H2,1H3
InChIKeyYERPFBJNOFFSGW-UHFFFAOYSA-N
MW250.35 g/mol
LogP-0.29
Rot. Bonds4

About 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-ol

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-ol (PubChem CID 114529815) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-ol.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-ol
PubChem CID114529815
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-ol
SMILESCn1ccnc1CCC(O)C1CN2CCN1CC2
InChIInChI=1S/C13H22N4O/c1-15-5-4-14-13(15)3-2-12(18)11-10-16-6-8-17(11)9-7-16/h4-5,11-12,18H,2-3,6-10H2,1H3
InChIKeyYERPFBJNOFFSGW-UHFFFAOYSA-N
XLogP-0.29
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,4-diazabicyclo[2.2.2]octan-2-yl-(1-methylimidazol-2-yl)methanol
CID 79970342
1-(6-bicyclo[3.1.0]hexanyl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 115837979
3-(1-methylimidazol-2-yl)-1-(4-methylmorpholin-2-yl)propan-1-ol
CID 114529802
1-cyclohex-3-en-1-yl-3-(1-methylimidazol-2-yl)propan-1-ol
CID 114529132
3-(1-methylimidazol-2-yl)-1-(oxan-2-yl)propan-1-ol
CID 115838015
1-methyl-2-(3-methylbutyl)imidazole
CID 68983412
1-(1-methylimidazol-2-yl)heptane-3,4-diol
CID 103455046
4-methyl-2-[2-(1-methylimidazol-2-yl)ethyl]cyclohexan-1-ol
CID 114531125
1-cyclopentyl-5-(1-methylimidazol-2-yl)pentan-3-ol
CID 115838050
1-(2,3-dihydro-1-benzofuran-2-yl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 114529846
[1-(1,4-dimethylpiperazin-2-yl)-3-(1-methylimidazol-2-yl)propyl]hydrazine
CID 105247347
1-(1-adamantyl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 114529718

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-ol?
The IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-ol (CID 114529815) is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-ol.
What is the SMILES notation for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-ol?
The canonical SMILES for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-ol is Cn1ccnc1CCC(O)C1CN2CCN1CC2.
What is the InChIKey of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-ol?
The InChIKey is YERPFBJNOFFSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-15-5-4-14-13(15)3-2-12(18)11-10-16-6-8-17(11)9-7-16/h4-5,11-12,18H,2-3,6-10H2,1H3.
What are the key properties of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-ol?
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-ol has a molecular weight of 250.35 g/mol, XLogP of -0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-ol is sourced from PubChem (CID 114529815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).