3-[[(4-amino-1,3-benzoxazol-2-yl)-methylamino]methyl]cyclobutan-1-ol

C13H17N3O2 — CID 79893540

IUPAC3-[[(4-amino-1,3-benzoxazol-2-yl)-methylamino]methyl]cyclobutan-1-ol
SMILESCN(CC1CC(O)C1)c1nc2c(N)cccc2o1
InChIInChI=1S/C13H17N3O2/c1-16(7-8-5-9(17)6-8)13-15-12-10(14)3-2-4-11(12)18-13/h2-4,8-9,17H,5-7,14H2,1H3
InChIKeyZZCBVIRLJSZZOS-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.62
Rot. Bonds3

About 3-[[(4-amino-1,3-benzoxazol-2-yl)-methylamino]methyl]cyclobutan-1-ol

3-[[(4-amino-1,3-benzoxazol-2-yl)-methylamino]methyl]cyclobutan-1-ol (PubChem CID 79893540) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-[[(4-amino-1,3-benzoxazol-2-yl)-methylamino]methyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[[(4-amino-1,3-benzoxazol-2-yl)-methylamino]methyl]cyclobutan-1-ol
PubChem CID79893540
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name3-[[(4-amino-1,3-benzoxazol-2-yl)-methylamino]methyl]cyclobutan-1-ol
SMILESCN(CC1CC(O)C1)c1nc2c(N)cccc2o1
InChIInChI=1S/C13H17N3O2/c1-16(7-8-5-9(17)6-8)13-15-12-10(14)3-2-4-11(12)18-13/h2-4,8-9,17H,5-7,14H2,1H3
InChIKeyZZCBVIRLJSZZOS-UHFFFAOYSA-N
XLogP1.62
TPSA75.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4-amino-1,3-benzoxazol-2-yl)-methylamino]methyl]cyclobutan-1-ol?
The IUPAC name of 3-[[(4-amino-1,3-benzoxazol-2-yl)-methylamino]methyl]cyclobutan-1-ol (CID 79893540) is 3-[[(4-amino-1,3-benzoxazol-2-yl)-methylamino]methyl]cyclobutan-1-ol.
What is the SMILES notation for 3-[[(4-amino-1,3-benzoxazol-2-yl)-methylamino]methyl]cyclobutan-1-ol?
The canonical SMILES for 3-[[(4-amino-1,3-benzoxazol-2-yl)-methylamino]methyl]cyclobutan-1-ol is CN(CC1CC(O)C1)c1nc2c(N)cccc2o1.
What is the InChIKey of 3-[[(4-amino-1,3-benzoxazol-2-yl)-methylamino]methyl]cyclobutan-1-ol?
The InChIKey is ZZCBVIRLJSZZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-16(7-8-5-9(17)6-8)13-15-12-10(14)3-2-4-11(12)18-13/h2-4,8-9,17H,5-7,14H2,1H3.
What are the key properties of 3-[[(4-amino-1,3-benzoxazol-2-yl)-methylamino]methyl]cyclobutan-1-ol?
3-[[(4-amino-1,3-benzoxazol-2-yl)-methylamino]methyl]cyclobutan-1-ol has a molecular weight of 247.30 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-amino-1,3-benzoxazol-2-yl)-methylamino]methyl]cyclobutan-1-ol is sourced from PubChem (CID 79893540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).