3-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride

C16H26Cl2N2O2 — CID 171272818

IUPAC3-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1cccc([C@H](C2CCOCC2)N2CCNCC2)c1
InChIInChI=1S/C16H24N2O2.2ClH/c19-15-3-1-2-14(12-15)16(13-4-10-20-11-5-13)18-8-6-17-7-9-18;;/h1-3,12-13,16-17,19H,4-11H2;2*1H/t16-;;/m0../s1
InChIKeyCTMVYZZVWQCQIQ-SQKCAUCHSA-N
MW349.30 g/mol
LogP2.61
Rot. Bonds3

About 3-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride

3-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride (PubChem CID 171272818) has the molecular formula C16H26Cl2N2O2 and a molecular weight of 349.30 g/mol. Its IUPAC name is 3-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride.

Molecular Properties

Compound Name3-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
PubChem CID171272818
Molecular FormulaC16H26Cl2N2O2
Molecular Weight349.30 g/mol
Exact Mass348.14
IUPAC Name3-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1cccc([C@H](C2CCOCC2)N2CCNCC2)c1
InChIInChI=1S/C16H24N2O2.2ClH/c19-15-3-1-2-14(12-15)16(13-4-10-20-11-5-13)18-8-6-17-7-9-18;;/h1-3,12-13,16-17,19H,4-11H2;2*1H/t16-;;/m0../s1
InChIKeyCTMVYZZVWQCQIQ-SQKCAUCHSA-N
XLogP2.61
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride
CID 171287621
1-[(S)-[3-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171278228
1-[(R)-oxan-4-yl-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 171291306
1-[(R)-oxan-4-yl-(3-phenoxyphenyl)methyl]piperazine
CID 171286975
1-[(S)-oxan-4-yl-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171279633
1-[(S)-oxan-4-yl-(3-phenylmethoxyphenyl)methyl]piperazine;dihydrochloride
CID 171281190
3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,2-diol;dihydrochloride
CID 171287326
4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,3-diol
CID 171274036
5-[(R)-cyclopropyl(piperazin-1-yl)methyl]benzene-1,3-diol;dihydrochloride
CID 171286479
1-[(R)-1,3-benzodioxol-5-yl(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171297107
1-[(R)-(3,5-dimethylphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171288161
3,5-dimethyl-4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171272954

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The IUPAC name of 3-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride (CID 171272818) is 3-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride.
What is the SMILES notation for 3-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The canonical SMILES for 3-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride is Cl.Cl.Oc1cccc([C@H](C2CCOCC2)N2CCNCC2)c1.
What is the InChIKey of 3-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The InChIKey is CTMVYZZVWQCQIQ-SQKCAUCHSA-N. The full InChI is InChI=1S/C16H24N2O2.2ClH/c19-15-3-1-2-14(12-15)16(13-4-10-20-11-5-13)18-8-6-17-7-9-18;;/h1-3,12-13,16-17,19H,4-11H2;2*1H/t16-;;/m0../s1.
What are the key properties of 3-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride?
3-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride has a molecular weight of 349.30 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride is sourced from PubChem (CID 171272818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).