azetidine;4-[2-(azetidin-1-yl)ethyl]phenol;4-(2-chloroethyl)phenol;4-(2-hydroxyethyl)phenol

C30H41ClN2O4 — CID 159980723

IUPACazetidine;4-[2-(azetidin-1-yl)ethyl]phenol;4-(2-chloroethyl)phenol;4-(2-hydroxyethyl)phenol
SMILESC1CNC1.OCCc1ccc(O)cc1.Oc1ccc(CCCl)cc1.Oc1ccc(CCN2CCC2)cc1
InChIInChI=1S/C11H15NO.C8H9ClO.C8H10O2.C3H7N/c13-11-4-2-10(3-5-11)6-9-12-7-1-8-12;2*9-6-5-7-1-3-8(10)4-2-7;1-2-4-3-1/h2-5,13H,1,6-9H2;1-4,10H,5-6H2;1-4,9-10H,5-6H2;4H,1-3H2
InChIKeyOFSRXWLEZFXPGH-UHFFFAOYSA-N
MW529.12 g/mol
LogP4.72
Rot. Bonds7

About azetidine;4-[2-(azetidin-1-yl)ethyl]phenol;4-(2-chloroethyl)phenol;4-(2-hydroxyethyl)phenol

azetidine;4-[2-(azetidin-1-yl)ethyl]phenol;4-(2-chloroethyl)phenol;4-(2-hydroxyethyl)phenol (PubChem CID 159980723) has the molecular formula C30H41ClN2O4 and a molecular weight of 529.12 g/mol. Its IUPAC name is azetidine;4-[2-(azetidin-1-yl)ethyl]phenol;4-(2-chloroethyl)phenol;4-(2-hydroxyethyl)phenol.

Molecular Properties

Compound Nameazetidine;4-[2-(azetidin-1-yl)ethyl]phenol;4-(2-chloroethyl)phenol;4-(2-hydroxyethyl)phenol
PubChem CID159980723
Molecular FormulaC30H41ClN2O4
Molecular Weight529.12 g/mol
Exact Mass528.28
IUPAC Nameazetidine;4-[2-(azetidin-1-yl)ethyl]phenol;4-(2-chloroethyl)phenol;4-(2-hydroxyethyl)phenol
SMILESC1CNC1.OCCc1ccc(O)cc1.Oc1ccc(CCCl)cc1.Oc1ccc(CCN2CCC2)cc1
InChIInChI=1S/C11H15NO.C8H9ClO.C8H10O2.C3H7N/c13-11-4-2-10(3-5-11)6-9-12-7-1-8-12;2*9-6-5-7-1-3-8(10)4-2-7;1-2-4-3-1/h2-5,13H,1,6-9H2;1-4,10H,5-6H2;1-4,9-10H,5-6H2;4H,1-3H2
InChIKeyOFSRXWLEZFXPGH-UHFFFAOYSA-N
XLogP4.72
TPSA96.19 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.12
LogP ≤ 54.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azetidine;4-[2-(azetidin-1-yl)ethyl]phenol;4-(2-chloroethyl)phenol;4-(2-hydroxyethyl)phenol?
The IUPAC name of azetidine;4-[2-(azetidin-1-yl)ethyl]phenol;4-(2-chloroethyl)phenol;4-(2-hydroxyethyl)phenol (CID 159980723) is azetidine;4-[2-(azetidin-1-yl)ethyl]phenol;4-(2-chloroethyl)phenol;4-(2-hydroxyethyl)phenol.
What is the SMILES notation for azetidine;4-[2-(azetidin-1-yl)ethyl]phenol;4-(2-chloroethyl)phenol;4-(2-hydroxyethyl)phenol?
The canonical SMILES for azetidine;4-[2-(azetidin-1-yl)ethyl]phenol;4-(2-chloroethyl)phenol;4-(2-hydroxyethyl)phenol is C1CNC1.OCCc1ccc(O)cc1.Oc1ccc(CCCl)cc1.Oc1ccc(CCN2CCC2)cc1.
What is the InChIKey of azetidine;4-[2-(azetidin-1-yl)ethyl]phenol;4-(2-chloroethyl)phenol;4-(2-hydroxyethyl)phenol?
The InChIKey is OFSRXWLEZFXPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO.C8H9ClO.C8H10O2.C3H7N/c13-11-4-2-10(3-5-11)6-9-12-7-1-8-12;2*9-6-5-7-1-3-8(10)4-2-7;1-2-4-3-1/h2-5,13H,1,6-9H2;1-4,10H,5-6H2;1-4,9-10H,5-6H2;4H,1-3H2.
What are the key properties of azetidine;4-[2-(azetidin-1-yl)ethyl]phenol;4-(2-chloroethyl)phenol;4-(2-hydroxyethyl)phenol?
azetidine;4-[2-(azetidin-1-yl)ethyl]phenol;4-(2-chloroethyl)phenol;4-(2-hydroxyethyl)phenol has a molecular weight of 529.12 g/mol, XLogP of 4.72, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azetidine;4-[2-(azetidin-1-yl)ethyl]phenol;4-(2-chloroethyl)phenol;4-(2-hydroxyethyl)phenol is sourced from PubChem (CID 159980723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).