trans-(1R,2R)-2-(1,4-diazepan-1-yl)cyclohexan-1-ol

C11H22N2O — CID 93346121

IUPACtrans-(1R,2R)-2-(1,4-diazepan-1-yl)cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@H]1N1CCCNCC1
InChIInChI=1S/C11H22N2O/c14-11-5-2-1-4-10(11)13-8-3-6-12-7-9-13/h10-12,14H,1-9H2/t10-,11-/m1/s1
InChIKeyIODFEYPMPBBGFJ-GHMZBOCLSA-N
MW198.31 g/mol
LogP0.59
Rot. Bonds1

About trans-(1R,2R)-2-(1,4-diazepan-1-yl)cyclohexan-1-ol

trans-(1R,2R)-2-(1,4-diazepan-1-yl)cyclohexan-1-ol (PubChem CID 93346121) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is trans-(1R,2R)-2-(1,4-diazepan-1-yl)cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(1,4-diazepan-1-yl)cyclohexan-1-ol
PubChem CID93346121
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Nametrans-(1R,2R)-2-(1,4-diazepan-1-yl)cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@H]1N1CCCNCC1
InChIInChI=1S/C11H22N2O/c14-11-5-2-1-4-10(11)13-8-3-6-12-7-9-13/h10-12,14H,1-9H2/t10-,11-/m1/s1
InChIKeyIODFEYPMPBBGFJ-GHMZBOCLSA-N
XLogP0.59
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(1,4-diazepan-1-yl)cyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-(1,4-diazepan-1-yl)cyclohexan-1-ol (CID 93346121) is trans-(1R,2R)-2-(1,4-diazepan-1-yl)cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-(1,4-diazepan-1-yl)cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-(1,4-diazepan-1-yl)cyclohexan-1-ol is O[C@@H]1CCCC[C@H]1N1CCCNCC1.
What is the InChIKey of trans-(1R,2R)-2-(1,4-diazepan-1-yl)cyclohexan-1-ol?
The InChIKey is IODFEYPMPBBGFJ-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H22N2O/c14-11-5-2-1-4-10(11)13-8-3-6-12-7-9-13/h10-12,14H,1-9H2/t10-,11-/m1/s1.
What are the key properties of trans-(1R,2R)-2-(1,4-diazepan-1-yl)cyclohexan-1-ol?
trans-(1R,2R)-2-(1,4-diazepan-1-yl)cyclohexan-1-ol has a molecular weight of 198.31 g/mol, XLogP of 0.59, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(1,4-diazepan-1-yl)cyclohexan-1-ol is sourced from PubChem (CID 93346121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).