(3-amino-5-methylphenyl)-(3-ethyl-3-hydroxyazetidin-1-yl)methanone

C13H18N2O2 — CID 107210595

IUPAC(3-amino-5-methylphenyl)-(3-ethyl-3-hydroxyazetidin-1-yl)methanone
SMILESCCC1(O)CN(C(=O)c2cc(C)cc(N)c2)C1
InChIInChI=1S/C13H18N2O2/c1-3-13(17)7-15(8-13)12(16)10-4-9(2)5-11(14)6-10/h4-6,17H,3,7-8,14H2,1-2H3
InChIKeyOPWNCRIWMBLNFO-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.17
Rot. Bonds2

About (3-amino-5-methylphenyl)-(3-ethyl-3-hydroxyazetidin-1-yl)methanone

(3-amino-5-methylphenyl)-(3-ethyl-3-hydroxyazetidin-1-yl)methanone (PubChem CID 107210595) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is (3-amino-5-methylphenyl)-(3-ethyl-3-hydroxyazetidin-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-5-methylphenyl)-(3-ethyl-3-hydroxyazetidin-1-yl)methanone
PubChem CID107210595
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name(3-amino-5-methylphenyl)-(3-ethyl-3-hydroxyazetidin-1-yl)methanone
SMILESCCC1(O)CN(C(=O)c2cc(C)cc(N)c2)C1
InChIInChI=1S/C13H18N2O2/c1-3-13(17)7-15(8-13)12(16)10-4-9(2)5-11(14)6-10/h4-6,17H,3,7-8,14H2,1-2H3
InChIKeyOPWNCRIWMBLNFO-UHFFFAOYSA-N
XLogP1.17
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.17
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

(3,5-dibromophenyl)-(3-ethyl-3-hydroxyazetidin-1-yl)methanone
CID 107973077
(5-amino-2-chlorophenyl)-(3-ethyl-3-hydroxyazetidin-1-yl)methanone
CID 107210632
(4-amino-5-methylthiophen-2-yl)-(3-ethyl-3-hydroxyazetidin-1-yl)methanone
CID 107210666
(3-amino-5-methylphenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone
CID 113396208
1-(3-amino-5-methylphenyl)propan-1-one
CID 123760774
(3,5-dimethylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 113249178
(3-cyclopropyl-3-hydroxyazetidin-1-yl)-(3,5-diaminophenyl)methanone
CID 107210418
(3-amino-5-methylphenyl)-(2-ethyl-5-methylpyrrolidin-1-yl)methanone
CID 113396247
1-(3,5-dimethylbenzoyl)-3-ethylpiperidine-3-carboxylic acid
CID 63134169
(3-chloro-5-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 81323896
[4-(3,5-diaminobenzoyl)piperazin-1-yl]-(3,5-diaminophenyl)methanone
CID 58291381
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone;hydrochloride
CID 120804378

Frequently Asked Questions

What is the IUPAC name of (3-amino-5-methylphenyl)-(3-ethyl-3-hydroxyazetidin-1-yl)methanone?
The IUPAC name of (3-amino-5-methylphenyl)-(3-ethyl-3-hydroxyazetidin-1-yl)methanone (CID 107210595) is (3-amino-5-methylphenyl)-(3-ethyl-3-hydroxyazetidin-1-yl)methanone.
What is the SMILES notation for (3-amino-5-methylphenyl)-(3-ethyl-3-hydroxyazetidin-1-yl)methanone?
The canonical SMILES for (3-amino-5-methylphenyl)-(3-ethyl-3-hydroxyazetidin-1-yl)methanone is CCC1(O)CN(C(=O)c2cc(C)cc(N)c2)C1.
What is the InChIKey of (3-amino-5-methylphenyl)-(3-ethyl-3-hydroxyazetidin-1-yl)methanone?
The InChIKey is OPWNCRIWMBLNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-3-13(17)7-15(8-13)12(16)10-4-9(2)5-11(14)6-10/h4-6,17H,3,7-8,14H2,1-2H3.
What are the key properties of (3-amino-5-methylphenyl)-(3-ethyl-3-hydroxyazetidin-1-yl)methanone?
(3-amino-5-methylphenyl)-(3-ethyl-3-hydroxyazetidin-1-yl)methanone has a molecular weight of 234.30 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-methylphenyl)-(3-ethyl-3-hydroxyazetidin-1-yl)methanone is sourced from PubChem (CID 107210595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).