4-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]bicyclo[2.2.2]octane-1-carbonitrile

C15H26N2O2 — CID 171767554

IUPAC4-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]bicyclo[2.2.2]octane-1-carbonitrile
SMILESCC(C)(C)OC(O)NCC12CCC(C#N)(CC1)CC2
InChIInChI=1S/C15H26N2O2/c1-13(2,3)19-12(18)17-11-15-7-4-14(10-16,5-8-15)6-9-15/h12,17-18H,4-9,11H2,1-3H3
InChIKeyZUQMCNPWMHHETQ-UHFFFAOYSA-N
MW266.38 g/mol
LogP2.53
Rot. Bonds4

About 4-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]bicyclo[2.2.2]octane-1-carbonitrile

4-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]bicyclo[2.2.2]octane-1-carbonitrile (PubChem CID 171767554) has the molecular formula C15H26N2O2 and a molecular weight of 266.38 g/mol. Its IUPAC name is 4-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]bicyclo[2.2.2]octane-1-carbonitrile.

Molecular Properties

Compound Name4-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]bicyclo[2.2.2]octane-1-carbonitrile
PubChem CID171767554
Molecular FormulaC15H26N2O2
Molecular Weight266.38 g/mol
Exact Mass266.20
IUPAC Name4-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]bicyclo[2.2.2]octane-1-carbonitrile
SMILESCC(C)(C)OC(O)NCC12CCC(C#N)(CC1)CC2
InChIInChI=1S/C15H26N2O2/c1-13(2,3)19-12(18)17-11-15-7-4-14(10-16,5-8-15)6-9-15/h12,17-18H,4-9,11H2,1-3H3
InChIKeyZUQMCNPWMHHETQ-UHFFFAOYSA-N
XLogP2.53
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]bicyclo[2.2.2]octane-1-carbonitrile?
The IUPAC name of 4-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]bicyclo[2.2.2]octane-1-carbonitrile (CID 171767554) is 4-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]bicyclo[2.2.2]octane-1-carbonitrile.
What is the SMILES notation for 4-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]bicyclo[2.2.2]octane-1-carbonitrile?
The canonical SMILES for 4-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]bicyclo[2.2.2]octane-1-carbonitrile is CC(C)(C)OC(O)NCC12CCC(C#N)(CC1)CC2.
What is the InChIKey of 4-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]bicyclo[2.2.2]octane-1-carbonitrile?
The InChIKey is ZUQMCNPWMHHETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2/c1-13(2,3)19-12(18)17-11-15-7-4-14(10-16,5-8-15)6-9-15/h12,17-18H,4-9,11H2,1-3H3.
What are the key properties of 4-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]bicyclo[2.2.2]octane-1-carbonitrile?
4-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]bicyclo[2.2.2]octane-1-carbonitrile has a molecular weight of 266.38 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]bicyclo[2.2.2]octane-1-carbonitrile is sourced from PubChem (CID 171767554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).