(4-amino-2-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone

C12H16N2O2 — CID 107210580

IUPAC(4-amino-2-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
SMILESCc1cc(N)ccc1C(=O)N1CC(C)(O)C1
InChIInChI=1S/C12H16N2O2/c1-8-5-9(13)3-4-10(8)11(15)14-6-12(2,16)7-14/h3-5,16H,6-7,13H2,1-2H3
InChIKeyMIRRWDYMLRXOOE-UHFFFAOYSA-N
MW220.27 g/mol
LogP0.78
Rot. Bonds1

About (4-amino-2-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone

(4-amino-2-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone (PubChem CID 107210580) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is (4-amino-2-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone.

Molecular Properties

Compound Name(4-amino-2-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
PubChem CID107210580
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name(4-amino-2-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
SMILESCc1cc(N)ccc1C(=O)N1CC(C)(O)C1
InChIInChI=1S/C12H16N2O2/c1-8-5-9(13)3-4-10(8)11(15)14-6-12(2,16)7-14/h3-5,16H,6-7,13H2,1-2H3
InChIKeyMIRRWDYMLRXOOE-UHFFFAOYSA-N
XLogP0.78
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-amino-2-fluorophenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 107210518
(5-amino-2-bromophenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 107210502
(4-amino-2-methylphenyl)-(azetidin-1-yl)methanone
CID 130546505
(4-amino-2-methylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 57431451
(4-amino-2-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103354971
(3-amino-3-methylazetidin-1-yl)-(4-hydroxy-2-methylphenyl)methanone
CID 107673339
(2,4-diaminophenyl)-(2,2,6,6-tetramethylmorpholin-4-yl)methanone
CID 102742669
(4-fluoro-2-methylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103820490
(2-amino-4,5-difluorophenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 107210575
(4-amino-2-methylphenyl)-[(3S)-3,4-dimethylpiperazin-1-yl]methanone
CID 172578259
tert-butyl 4-(4-amino-2-methylbenzoyl)piperazine-1-carboxylate
CID 104933242
(5-amino-2-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103355036

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone?
The IUPAC name of (4-amino-2-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone (CID 107210580) is (4-amino-2-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone.
What is the SMILES notation for (4-amino-2-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone?
The canonical SMILES for (4-amino-2-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone is Cc1cc(N)ccc1C(=O)N1CC(C)(O)C1.
What is the InChIKey of (4-amino-2-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone?
The InChIKey is MIRRWDYMLRXOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-8-5-9(13)3-4-10(8)11(15)14-6-12(2,16)7-14/h3-5,16H,6-7,13H2,1-2H3.
What are the key properties of (4-amino-2-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone?
(4-amino-2-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone has a molecular weight of 220.27 g/mol, XLogP of 0.78, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone is sourced from PubChem (CID 107210580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).