2-[(2S)-azetidin-2-yl]-3,5-dimethoxyphenol;hydrochloride

C11H16ClNO3 — CID 171196834

IUPAC2-[(2S)-azetidin-2-yl]-3,5-dimethoxyphenol;hydrochloride
SMILESCOc1cc(O)c([C@@H]2CCN2)c(OC)c1.Cl
InChIInChI=1S/C11H15NO3.ClH/c1-14-7-5-9(13)11(8-3-4-12-8)10(6-7)15-2;/h5-6,8,12-13H,3-4H2,1-2H3;1H/t8-;/m0./s1
InChIKeyLERNUGULHMZWJD-QRPNPIFTSA-N
MW245.71 g/mol
LogP1.87
Rot. Bonds3

About 2-[(2S)-azetidin-2-yl]-3,5-dimethoxyphenol;hydrochloride

2-[(2S)-azetidin-2-yl]-3,5-dimethoxyphenol;hydrochloride (PubChem CID 171196834) has the molecular formula C11H16ClNO3 and a molecular weight of 245.71 g/mol. Its IUPAC name is 2-[(2S)-azetidin-2-yl]-3,5-dimethoxyphenol;hydrochloride.

Molecular Properties

Compound Name2-[(2S)-azetidin-2-yl]-3,5-dimethoxyphenol;hydrochloride
PubChem CID171196834
Molecular FormulaC11H16ClNO3
Molecular Weight245.71 g/mol
Exact Mass245.08
IUPAC Name2-[(2S)-azetidin-2-yl]-3,5-dimethoxyphenol;hydrochloride
SMILESCOc1cc(O)c([C@@H]2CCN2)c(OC)c1.Cl
InChIInChI=1S/C11H15NO3.ClH/c1-14-7-5-9(13)11(8-3-4-12-8)10(6-7)15-2;/h5-6,8,12-13H,3-4H2,1-2H3;1H/t8-;/m0./s1
InChIKeyLERNUGULHMZWJD-QRPNPIFTSA-N
XLogP1.87
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(2,4,6-trimethoxyphenyl)azetidine
CID 171197166
(4R)-4-(2-hydroxy-4,6-dimethoxyphenyl)-1,3-oxazinan-2-one
CID 171185100
2-(2-bromo-4,6-dimethoxyphenyl)pyrrolidine
CID 117460943
4-[(2R)-azetidin-2-yl]-2,6-dimethoxyphenol;hydrochloride
CID 171197135
2-[(2S)-azetidin-2-yl]-4-methoxyphenol;hydrochloride
CID 171196735
2-[(2S)-azetidin-2-yl]-6-bromo-4-methoxyphenol
CID 130725443
(3R)-3-(2,4,6-trimethoxyphenyl)morpholine;hydrochloride
CID 171192526
2-(1,2-dimethyl-2-sulfanylpyrrolidin-3-yl)-3,5-dimethoxyphenol
CID 123741148
2-(2,5-dimethoxyphenyl)azetidine
CID 55295985
2-[(2S)-azetidin-2-yl]-3-bromo-6-methoxyphenol
CID 130859989
2-[(R)-amino(piperidin-4-yl)methyl]-3,5-dimethoxyphenol
CID 171314427
5-methoxy-2-[(2R)-pyrrolidin-2-yl]phenol;hydrochloride
CID 171195842

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-azetidin-2-yl]-3,5-dimethoxyphenol;hydrochloride?
The IUPAC name of 2-[(2S)-azetidin-2-yl]-3,5-dimethoxyphenol;hydrochloride (CID 171196834) is 2-[(2S)-azetidin-2-yl]-3,5-dimethoxyphenol;hydrochloride.
What is the SMILES notation for 2-[(2S)-azetidin-2-yl]-3,5-dimethoxyphenol;hydrochloride?
The canonical SMILES for 2-[(2S)-azetidin-2-yl]-3,5-dimethoxyphenol;hydrochloride is COc1cc(O)c([C@@H]2CCN2)c(OC)c1.Cl.
What is the InChIKey of 2-[(2S)-azetidin-2-yl]-3,5-dimethoxyphenol;hydrochloride?
The InChIKey is LERNUGULHMZWJD-QRPNPIFTSA-N. The full InChI is InChI=1S/C11H15NO3.ClH/c1-14-7-5-9(13)11(8-3-4-12-8)10(6-7)15-2;/h5-6,8,12-13H,3-4H2,1-2H3;1H/t8-;/m0./s1.
What are the key properties of 2-[(2S)-azetidin-2-yl]-3,5-dimethoxyphenol;hydrochloride?
2-[(2S)-azetidin-2-yl]-3,5-dimethoxyphenol;hydrochloride has a molecular weight of 245.71 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-azetidin-2-yl]-3,5-dimethoxyphenol;hydrochloride is sourced from PubChem (CID 171196834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).