4-[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yloxyaniline

C17H25N3O2 — CID 163897164

IUPAC4-[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(N)ccc1N1CC2CC1CN2C1COC1
InChIInChI=1S/C17H25N3O2/c1-11(2)22-17-5-12(18)3-4-16(17)20-8-13-6-14(20)7-19(13)15-9-21-10-15/h3-5,11,13-15H,6-10,18H2,1-2H3
InChIKeyQGQVRRFKJQHPSJ-UHFFFAOYSA-N
MW303.41 g/mol
LogP1.72
Rot. Bonds4

About 4-[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yloxyaniline

4-[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yloxyaniline (PubChem CID 163897164) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 4-[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yloxyaniline.

Molecular Properties

Compound Name4-[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yloxyaniline
PubChem CID163897164
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name4-[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(N)ccc1N1CC2CC1CN2C1COC1
InChIInChI=1S/C17H25N3O2/c1-11(2)22-17-5-12(18)3-4-16(17)20-8-13-6-14(20)7-19(13)15-9-21-10-15/h3-5,11,13-15H,6-10,18H2,1-2H3
InChIKeyQGQVRRFKJQHPSJ-UHFFFAOYSA-N
XLogP1.72
TPSA50.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.72
H-Bond Donors ≤ 51
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 4-[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yloxyaniline?
The IUPAC name of 4-[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yloxyaniline (CID 163897164) is 4-[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yloxyaniline.
What is the SMILES notation for 4-[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yloxyaniline?
The canonical SMILES for 4-[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yloxyaniline is CC(C)Oc1cc(N)ccc1N1CC2CC1CN2C1COC1.
What is the InChIKey of 4-[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yloxyaniline?
The InChIKey is QGQVRRFKJQHPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-11(2)22-17-5-12(18)3-4-16(17)20-8-13-6-14(20)7-19(13)15-9-21-10-15/h3-5,11,13-15H,6-10,18H2,1-2H3.
What are the key properties of 4-[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yloxyaniline?
4-[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yloxyaniline has a molecular weight of 303.41 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yloxyaniline is sourced from PubChem (CID 163897164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).