1,4,5,6,7,8-hexahydro-1,3-diazocin-2-yl(diphenyl)methanol

C19H22N2O — CID 21492549

IUPAC1,4,5,6,7,8-hexahydro-1,3-diazocin-2-yl(diphenyl)methanol
SMILESOC(/C1=N/CCCCCN1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H22N2O/c22-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-20-14-8-3-9-15-21-18/h1-2,4-7,10-13,22H,3,8-9,14-15H2,(H,20,21)
InChIKeyQIMNAIRFTIDDHZ-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.09
Rot. Bonds3

About 1,4,5,6,7,8-hexahydro-1,3-diazocin-2-yl(diphenyl)methanol

1,4,5,6,7,8-hexahydro-1,3-diazocin-2-yl(diphenyl)methanol (PubChem CID 21492549) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is 1,4,5,6,7,8-hexahydro-1,3-diazocin-2-yl(diphenyl)methanol.

Molecular Properties

Compound Name1,4,5,6,7,8-hexahydro-1,3-diazocin-2-yl(diphenyl)methanol
PubChem CID21492549
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name1,4,5,6,7,8-hexahydro-1,3-diazocin-2-yl(diphenyl)methanol
SMILESOC(/C1=N/CCCCCN1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H22N2O/c22-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-20-14-8-3-9-15-21-18/h1-2,4-7,10-13,22H,3,8-9,14-15H2,(H,20,21)
InChIKeyQIMNAIRFTIDDHZ-UHFFFAOYSA-N
XLogP3.09
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4,5,6,7,8-hexahydro-1,3-diazocin-2-yl(diphenyl)methanol?
The IUPAC name of 1,4,5,6,7,8-hexahydro-1,3-diazocin-2-yl(diphenyl)methanol (CID 21492549) is 1,4,5,6,7,8-hexahydro-1,3-diazocin-2-yl(diphenyl)methanol.
What is the SMILES notation for 1,4,5,6,7,8-hexahydro-1,3-diazocin-2-yl(diphenyl)methanol?
The canonical SMILES for 1,4,5,6,7,8-hexahydro-1,3-diazocin-2-yl(diphenyl)methanol is OC(/C1=N/CCCCCN1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,4,5,6,7,8-hexahydro-1,3-diazocin-2-yl(diphenyl)methanol?
The InChIKey is QIMNAIRFTIDDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O/c22-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-20-14-8-3-9-15-21-18/h1-2,4-7,10-13,22H,3,8-9,14-15H2,(H,20,21).
What are the key properties of 1,4,5,6,7,8-hexahydro-1,3-diazocin-2-yl(diphenyl)methanol?
1,4,5,6,7,8-hexahydro-1,3-diazocin-2-yl(diphenyl)methanol has a molecular weight of 294.40 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,6,7,8-hexahydro-1,3-diazocin-2-yl(diphenyl)methanol is sourced from PubChem (CID 21492549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).