[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(5-chloro-1-methylimidazol-2-yl)methanol

C12H18ClN3O2 — CID 114239544

IUPAC[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(5-chloro-1-methylimidazol-2-yl)methanol
SMILESCn1c(Cl)cnc1C(O)C1(CN)CC2CCC1O2
InChIInChI=1S/C12H18ClN3O2/c1-16-9(13)5-15-11(16)10(17)12(6-14)4-7-2-3-8(12)18-7/h5,7-8,10,17H,2-4,6,14H2,1H3
InChIKeyQTYARWGGFOXLAG-UHFFFAOYSA-N
MW271.75 g/mol
LogP1.00
Rot. Bonds3

About [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(5-chloro-1-methylimidazol-2-yl)methanol

[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(5-chloro-1-methylimidazol-2-yl)methanol (PubChem CID 114239544) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(5-chloro-1-methylimidazol-2-yl)methanol.

Molecular Properties

Compound Name[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(5-chloro-1-methylimidazol-2-yl)methanol
PubChem CID114239544
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(5-chloro-1-methylimidazol-2-yl)methanol
SMILESCn1c(Cl)cnc1C(O)C1(CN)CC2CCC1O2
InChIInChI=1S/C12H18ClN3O2/c1-16-9(13)5-15-11(16)10(17)12(6-14)4-7-2-3-8(12)18-7/h5,7-8,10,17H,2-4,6,14H2,1H3
InChIKeyQTYARWGGFOXLAG-UHFFFAOYSA-N
XLogP1.00
TPSA73.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(5-chloro-1-methylimidazol-2-yl)methanol?
The IUPAC name of [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(5-chloro-1-methylimidazol-2-yl)methanol (CID 114239544) is [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(5-chloro-1-methylimidazol-2-yl)methanol.
What is the SMILES notation for [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(5-chloro-1-methylimidazol-2-yl)methanol?
The canonical SMILES for [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(5-chloro-1-methylimidazol-2-yl)methanol is Cn1c(Cl)cnc1C(O)C1(CN)CC2CCC1O2.
What is the InChIKey of [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(5-chloro-1-methylimidazol-2-yl)methanol?
The InChIKey is QTYARWGGFOXLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-16-9(13)5-15-11(16)10(17)12(6-14)4-7-2-3-8(12)18-7/h5,7-8,10,17H,2-4,6,14H2,1H3.
What are the key properties of [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(5-chloro-1-methylimidazol-2-yl)methanol?
[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(5-chloro-1-methylimidazol-2-yl)methanol has a molecular weight of 271.75 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(5-chloro-1-methylimidazol-2-yl)methanol is sourced from PubChem (CID 114239544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).