trans-(1R,2R)-2-[4-[(3-chloro-4-pyridinyl)amino]phenoxy]cyclohexan-1-ol

C17H19ClN2O2 — CID 167975932

IUPACtrans-(1R,2R)-2-[4-[(3-chloro-4-pyridinyl)amino]phenoxy]cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@H]1Oc1ccc(Nc2ccncc2Cl)cc1
InChIInChI=1S/C17H19ClN2O2/c18-14-11-19-10-9-15(14)20-12-5-7-13(8-6-12)22-17-4-2-1-3-16(17)21/h5-11,16-17,21H,1-4H2,(H,19,20)/t16-,17-/m1/s1
InChIKeyQXVZHBUPUFBSMI-IAGOWNOFSA-N
MW318.80 g/mol
LogP4.16
Rot. Bonds4

About trans-(1R,2R)-2-[4-[(3-chloro-4-pyridinyl)amino]phenoxy]cyclohexan-1-ol

trans-(1R,2R)-2-[4-[(3-chloro-4-pyridinyl)amino]phenoxy]cyclohexan-1-ol (PubChem CID 167975932) has the molecular formula C17H19ClN2O2 and a molecular weight of 318.80 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[(3-chloro-4-pyridinyl)amino]phenoxy]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-[(3-chloro-4-pyridinyl)amino]phenoxy]cyclohexan-1-ol
PubChem CID167975932
Molecular FormulaC17H19ClN2O2
Molecular Weight318.80 g/mol
Exact Mass318.11
IUPAC Nametrans-(1R,2R)-2-[4-[(3-chloro-4-pyridinyl)amino]phenoxy]cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@H]1Oc1ccc(Nc2ccncc2Cl)cc1
InChIInChI=1S/C17H19ClN2O2/c18-14-11-19-10-9-15(14)20-12-5-7-13(8-6-12)22-17-4-2-1-3-16(17)21/h5-11,16-17,21H,1-4H2,(H,19,20)/t16-,17-/m1/s1
InChIKeyQXVZHBUPUFBSMI-IAGOWNOFSA-N
XLogP4.16
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-[(3-chloro-4-pyridinyl)amino]phenoxy]cyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[4-[(3-chloro-4-pyridinyl)amino]phenoxy]cyclohexan-1-ol (CID 167975932) is trans-(1R,2R)-2-[4-[(3-chloro-4-pyridinyl)amino]phenoxy]cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[4-[(3-chloro-4-pyridinyl)amino]phenoxy]cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[4-[(3-chloro-4-pyridinyl)amino]phenoxy]cyclohexan-1-ol is O[C@@H]1CCCC[C@H]1Oc1ccc(Nc2ccncc2Cl)cc1.
What is the InChIKey of trans-(1R,2R)-2-[4-[(3-chloro-4-pyridinyl)amino]phenoxy]cyclohexan-1-ol?
The InChIKey is QXVZHBUPUFBSMI-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H19ClN2O2/c18-14-11-19-10-9-15(14)20-12-5-7-13(8-6-12)22-17-4-2-1-3-16(17)21/h5-11,16-17,21H,1-4H2,(H,19,20)/t16-,17-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[4-[(3-chloro-4-pyridinyl)amino]phenoxy]cyclohexan-1-ol?
trans-(1R,2R)-2-[4-[(3-chloro-4-pyridinyl)amino]phenoxy]cyclohexan-1-ol has a molecular weight of 318.80 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-[(3-chloro-4-pyridinyl)amino]phenoxy]cyclohexan-1-ol is sourced from PubChem (CID 167975932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).