1-[(3-methylimidazol-4-yl)methyl]azetidin-3-ol

C8H13N3O — CID 66141587

IUPAC1-[(3-methylimidazol-4-yl)methyl]azetidin-3-ol
SMILESCn1cncc1CN1CC(O)C1
InChIInChI=1S/C8H13N3O/c1-10-6-9-2-7(10)3-11-4-8(12)5-11/h2,6,8,12H,3-5H2,1H3
InChIKeyVQHFTCDGWCAPAL-UHFFFAOYSA-N
MW167.21 g/mol
LogP-0.40
Rot. Bonds2

About 1-[(3-methylimidazol-4-yl)methyl]azetidin-3-ol

1-[(3-methylimidazol-4-yl)methyl]azetidin-3-ol (PubChem CID 66141587) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-[(3-methylimidazol-4-yl)methyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[(3-methylimidazol-4-yl)methyl]azetidin-3-ol
PubChem CID66141587
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name1-[(3-methylimidazol-4-yl)methyl]azetidin-3-ol
SMILESCn1cncc1CN1CC(O)C1
InChIInChI=1S/C8H13N3O/c1-10-6-9-2-7(10)3-11-4-8(12)5-11/h2,6,8,12H,3-5H2,1H3
InChIKeyVQHFTCDGWCAPAL-UHFFFAOYSA-N
XLogP-0.40
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylimidazol-4-yl)methyl]azetidin-3-ol?
The IUPAC name of 1-[(3-methylimidazol-4-yl)methyl]azetidin-3-ol (CID 66141587) is 1-[(3-methylimidazol-4-yl)methyl]azetidin-3-ol.
What is the SMILES notation for 1-[(3-methylimidazol-4-yl)methyl]azetidin-3-ol?
The canonical SMILES for 1-[(3-methylimidazol-4-yl)methyl]azetidin-3-ol is Cn1cncc1CN1CC(O)C1.
What is the InChIKey of 1-[(3-methylimidazol-4-yl)methyl]azetidin-3-ol?
The InChIKey is VQHFTCDGWCAPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-10-6-9-2-7(10)3-11-4-8(12)5-11/h2,6,8,12H,3-5H2,1H3.
What are the key properties of 1-[(3-methylimidazol-4-yl)methyl]azetidin-3-ol?
1-[(3-methylimidazol-4-yl)methyl]azetidin-3-ol has a molecular weight of 167.21 g/mol, XLogP of -0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylimidazol-4-yl)methyl]azetidin-3-ol is sourced from PubChem (CID 66141587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).