[3-amino-4-(dimethylamino)phenyl]-[3-(hydroxymethyl)azetidin-1-yl]methanone

C13H19N3O2 — CID 107210938

IUPAC[3-amino-4-(dimethylamino)phenyl]-[3-(hydroxymethyl)azetidin-1-yl]methanone
SMILESCN(C)c1ccc(C(=O)N2CC(CO)C2)cc1N
InChIInChI=1S/C13H19N3O2/c1-15(2)12-4-3-10(5-11(12)14)13(18)16-6-9(7-16)8-17/h3-5,9,17H,6-8,14H2,1-2H3
InChIKeyWWNZQWNKBYJKHZ-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.40
Rot. Bonds3

About [3-amino-4-(dimethylamino)phenyl]-[3-(hydroxymethyl)azetidin-1-yl]methanone

[3-amino-4-(dimethylamino)phenyl]-[3-(hydroxymethyl)azetidin-1-yl]methanone (PubChem CID 107210938) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is [3-amino-4-(dimethylamino)phenyl]-[3-(hydroxymethyl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[3-amino-4-(dimethylamino)phenyl]-[3-(hydroxymethyl)azetidin-1-yl]methanone
PubChem CID107210938
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name[3-amino-4-(dimethylamino)phenyl]-[3-(hydroxymethyl)azetidin-1-yl]methanone
SMILESCN(C)c1ccc(C(=O)N2CC(CO)C2)cc1N
InChIInChI=1S/C13H19N3O2/c1-15(2)12-4-3-10(5-11(12)14)13(18)16-6-9(7-16)8-17/h3-5,9,17H,6-8,14H2,1-2H3
InChIKeyWWNZQWNKBYJKHZ-UHFFFAOYSA-N
XLogP0.40
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.40
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-4-(dimethylamino)phenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 104957657
[3-amino-4-(dimethylamino)phenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 61222522
[3-amino-4-(dimethylamino)phenyl]-piperazin-1-ylmethanone
CID 110488299
[3-amino-4-(dimethylamino)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 55131345
[3-amino-4-(dimethylamino)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 61092413
[3-amino-4-(dimethylamino)phenyl]-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114677517
1-[3-amino-4-(dimethylamino)benzoyl]piperidine-4-carboxamide
CID 61089682
[3-amino-4-(dimethylamino)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 61094890
(2-oxo-2-pyrrolidin-1-ylethyl) 3-amino-4-(dimethylamino)benzoate
CID 61323137
[2-(aminomethyl)-4-pyridinyl]-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 107220475
[3-amino-4-(dimethylamino)phenyl]-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107390317
(4-amino-3-chlorophenyl)-[3-(dimethylamino)azetidin-1-yl]methanone
CID 172646832

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(dimethylamino)phenyl]-[3-(hydroxymethyl)azetidin-1-yl]methanone?
The IUPAC name of [3-amino-4-(dimethylamino)phenyl]-[3-(hydroxymethyl)azetidin-1-yl]methanone (CID 107210938) is [3-amino-4-(dimethylamino)phenyl]-[3-(hydroxymethyl)azetidin-1-yl]methanone.
What is the SMILES notation for [3-amino-4-(dimethylamino)phenyl]-[3-(hydroxymethyl)azetidin-1-yl]methanone?
The canonical SMILES for [3-amino-4-(dimethylamino)phenyl]-[3-(hydroxymethyl)azetidin-1-yl]methanone is CN(C)c1ccc(C(=O)N2CC(CO)C2)cc1N.
What is the InChIKey of [3-amino-4-(dimethylamino)phenyl]-[3-(hydroxymethyl)azetidin-1-yl]methanone?
The InChIKey is WWNZQWNKBYJKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-15(2)12-4-3-10(5-11(12)14)13(18)16-6-9(7-16)8-17/h3-5,9,17H,6-8,14H2,1-2H3.
What are the key properties of [3-amino-4-(dimethylamino)phenyl]-[3-(hydroxymethyl)azetidin-1-yl]methanone?
[3-amino-4-(dimethylamino)phenyl]-[3-(hydroxymethyl)azetidin-1-yl]methanone has a molecular weight of 249.31 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(dimethylamino)phenyl]-[3-(hydroxymethyl)azetidin-1-yl]methanone is sourced from PubChem (CID 107210938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).