(3-amino-5-methoxyphenyl)-[3-(hydroxymethyl)azetidin-1-yl]methanone

C12H16N2O3 — CID 107210906

IUPAC(3-amino-5-methoxyphenyl)-[3-(hydroxymethyl)azetidin-1-yl]methanone
SMILESCOc1cc(N)cc(C(=O)N2CC(CO)C2)c1
InChIInChI=1S/C12H16N2O3/c1-17-11-3-9(2-10(13)4-11)12(16)14-5-8(6-14)7-15/h2-4,8,15H,5-7,13H2,1H3
InChIKeyHFEALSNPXNDCFB-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.34
Rot. Bonds3

About (3-amino-5-methoxyphenyl)-[3-(hydroxymethyl)azetidin-1-yl]methanone

(3-amino-5-methoxyphenyl)-[3-(hydroxymethyl)azetidin-1-yl]methanone (PubChem CID 107210906) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is (3-amino-5-methoxyphenyl)-[3-(hydroxymethyl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-5-methoxyphenyl)-[3-(hydroxymethyl)azetidin-1-yl]methanone
PubChem CID107210906
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name(3-amino-5-methoxyphenyl)-[3-(hydroxymethyl)azetidin-1-yl]methanone
SMILESCOc1cc(N)cc(C(=O)N2CC(CO)C2)c1
InChIInChI=1S/C12H16N2O3/c1-17-11-3-9(2-10(13)4-11)12(16)14-5-8(6-14)7-15/h2-4,8,15H,5-7,13H2,1H3
InChIKeyHFEALSNPXNDCFB-UHFFFAOYSA-N
XLogP0.34
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-5-methoxyphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 81093481
methyl 1-(3-amino-5-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylate
CID 81094450
(3-amino-5-ethoxyphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103530161
(3-amino-5-methoxyphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 81090979
(3-amino-5-methoxyphenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 81091094
(3-amino-5-methoxyphenyl)-(4-methylazepan-1-yl)methanone
CID 81092592
(3-aminopyrrolidin-1-yl)-(3,5-dimethoxyphenyl)methanone;hydrochloride
CID 119482519
(3-aminopiperidin-1-yl)-(3,5-dimethoxyphenyl)methanone;hydrochloride
CID 119377142
(3-amino-5-fluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103530093
(3-chloro-5-methoxyphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone
CID 72920743
(3-amino-5-ethoxyphenyl)-(3-methoxypiperidin-1-yl)methanone
CID 102955074
(3-amino-5-methoxyphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114489257

Frequently Asked Questions

What is the IUPAC name of (3-amino-5-methoxyphenyl)-[3-(hydroxymethyl)azetidin-1-yl]methanone?
The IUPAC name of (3-amino-5-methoxyphenyl)-[3-(hydroxymethyl)azetidin-1-yl]methanone (CID 107210906) is (3-amino-5-methoxyphenyl)-[3-(hydroxymethyl)azetidin-1-yl]methanone.
What is the SMILES notation for (3-amino-5-methoxyphenyl)-[3-(hydroxymethyl)azetidin-1-yl]methanone?
The canonical SMILES for (3-amino-5-methoxyphenyl)-[3-(hydroxymethyl)azetidin-1-yl]methanone is COc1cc(N)cc(C(=O)N2CC(CO)C2)c1.
What is the InChIKey of (3-amino-5-methoxyphenyl)-[3-(hydroxymethyl)azetidin-1-yl]methanone?
The InChIKey is HFEALSNPXNDCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-17-11-3-9(2-10(13)4-11)12(16)14-5-8(6-14)7-15/h2-4,8,15H,5-7,13H2,1H3.
What are the key properties of (3-amino-5-methoxyphenyl)-[3-(hydroxymethyl)azetidin-1-yl]methanone?
(3-amino-5-methoxyphenyl)-[3-(hydroxymethyl)azetidin-1-yl]methanone has a molecular weight of 236.27 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-methoxyphenyl)-[3-(hydroxymethyl)azetidin-1-yl]methanone is sourced from PubChem (CID 107210906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).