4-amino-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-hydroxybutan-1-one

C15H22N2O3 — CID 72936591

IUPAC4-amino-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-hydroxybutan-1-one
SMILESCc1cccc(C)c1OC1CN(C(=O)CC(O)CN)C1
InChIInChI=1S/C15H22N2O3/c1-10-4-3-5-11(2)15(10)20-13-8-17(9-13)14(19)6-12(18)7-16/h3-5,12-13,18H,6-9,16H2,1-2H3
InChIKeyJTQPRPMXWYGHOD-UHFFFAOYSA-N
MW278.35 g/mol
LogP0.60
Rot. Bonds5

About 4-amino-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-hydroxybutan-1-one

4-amino-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-hydroxybutan-1-one (PubChem CID 72936591) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-amino-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-hydroxybutan-1-one.

Molecular Properties

Compound Name4-amino-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-hydroxybutan-1-one
PubChem CID72936591
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name4-amino-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-hydroxybutan-1-one
SMILESCc1cccc(C)c1OC1CN(C(=O)CC(O)CN)C1
InChIInChI=1S/C15H22N2O3/c1-10-4-3-5-11(2)15(10)20-13-8-17(9-13)14(19)6-12(18)7-16/h3-5,12-13,18H,6-9,16H2,1-2H3
InChIKeyJTQPRPMXWYGHOD-UHFFFAOYSA-N
XLogP0.60
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one
CID 97189671
(2R)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one
CID 97201847
[3-(2,6-dimethylphenoxy)azetidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
CID 131930553
(4S)-4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1-ethylpyrrolidin-2-one
CID 97189532
[3-(2,6-dimethylphenoxy)azetidin-1-yl]-(2-methylquinolin-4-yl)methanone
CID 70712754
[3-(2,6-dimethylphenoxy)azetidin-1-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone
CID 70718276
(2,3-difluoro-6-methoxyphenyl)-[3-(2,6-dimethylphenoxy)azetidin-1-yl]methanone
CID 70768902
2-[(2R)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 136711850
(2R)-2-[4-(2,6-dimethylphenoxy)piperidin-1-yl]propanamide
CID 94413323
1-amino-3-(2,6-dimethylphenoxy)propan-2-ol;chloride;hydrate
CID 53314058
3-(2,6-dimethylphenoxy)-N-[3-(2-methoxyethoxy)phenyl]azetidine-1-carboxamide
CID 72904447
[(2R)-1-[4-(2,6-dimethylphenoxy)piperidin-1-yl]-1-oxopropan-2-yl]urea
CID 94636207

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-hydroxybutan-1-one?
The IUPAC name of 4-amino-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-hydroxybutan-1-one (CID 72936591) is 4-amino-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-hydroxybutan-1-one.
What is the SMILES notation for 4-amino-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-hydroxybutan-1-one?
The canonical SMILES for 4-amino-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-hydroxybutan-1-one is Cc1cccc(C)c1OC1CN(C(=O)CC(O)CN)C1.
What is the InChIKey of 4-amino-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-hydroxybutan-1-one?
The InChIKey is JTQPRPMXWYGHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10-4-3-5-11(2)15(10)20-13-8-17(9-13)14(19)6-12(18)7-16/h3-5,12-13,18H,6-9,16H2,1-2H3.
What are the key properties of 4-amino-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-hydroxybutan-1-one?
4-amino-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-hydroxybutan-1-one has a molecular weight of 278.35 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-hydroxybutan-1-one is sourced from PubChem (CID 72936591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).