3-(4-aminophenyl)-1-[3-(hydroxymethyl)azetidin-1-yl]butan-1-one

C14H20N2O2 — CID 107220455

IUPAC3-(4-aminophenyl)-1-[3-(hydroxymethyl)azetidin-1-yl]butan-1-one
SMILESCC(CC(=O)N1CC(CO)C1)c1ccc(N)cc1
InChIInChI=1S/C14H20N2O2/c1-10(12-2-4-13(15)5-3-12)6-14(18)16-7-11(8-16)9-17/h2-5,10-11,17H,6-9,15H2,1H3
InChIKeyWMIRUXXBXOBCNB-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.21
Rot. Bonds4

About 3-(4-aminophenyl)-1-[3-(hydroxymethyl)azetidin-1-yl]butan-1-one

3-(4-aminophenyl)-1-[3-(hydroxymethyl)azetidin-1-yl]butan-1-one (PubChem CID 107220455) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-(4-aminophenyl)-1-[3-(hydroxymethyl)azetidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-(4-aminophenyl)-1-[3-(hydroxymethyl)azetidin-1-yl]butan-1-one
PubChem CID107220455
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name3-(4-aminophenyl)-1-[3-(hydroxymethyl)azetidin-1-yl]butan-1-one
SMILESCC(CC(=O)N1CC(CO)C1)c1ccc(N)cc1
InChIInChI=1S/C14H20N2O2/c1-10(12-2-4-13(15)5-3-12)6-14(18)16-7-11(8-16)9-17/h2-5,10-11,17H,6-9,15H2,1H3
InChIKeyWMIRUXXBXOBCNB-UHFFFAOYSA-N
XLogP1.21
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.21
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-(4-aminophenyl)-1-(4-ethylpiperidin-1-yl)butan-1-one
CID 104502322
1-[3-(4-aminophenyl)butanoyl]pyrrolidine-3-carboxylic acid
CID 104502591
3-(4-aminophenyl)-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
CID 104502206
3-(4-aminophenyl)-1-thiomorpholin-4-ylbutan-1-one
CID 104502088
3-(4-aminophenyl)-1-(4,4-dimethylpiperidin-1-yl)butan-1-one
CID 104502582
1-(3-aminopiperidin-1-yl)-3-(4-propan-2-ylphenyl)butan-1-one
CID 119378198
3-(4-aminophenyl)-1-(4-methylazepan-1-yl)butan-1-one
CID 104502625
3-(4-aminophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 107218054
4-[3-(4-aminophenyl)butanoyl]morpholine-2-carboxylic acid
CID 104502499
3-(4-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
CID 104502086
3-(4-aminophenyl)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one
CID 103355948
3-(4-aminophenyl)-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one
CID 107404347

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-1-[3-(hydroxymethyl)azetidin-1-yl]butan-1-one?
The IUPAC name of 3-(4-aminophenyl)-1-[3-(hydroxymethyl)azetidin-1-yl]butan-1-one (CID 107220455) is 3-(4-aminophenyl)-1-[3-(hydroxymethyl)azetidin-1-yl]butan-1-one.
What is the SMILES notation for 3-(4-aminophenyl)-1-[3-(hydroxymethyl)azetidin-1-yl]butan-1-one?
The canonical SMILES for 3-(4-aminophenyl)-1-[3-(hydroxymethyl)azetidin-1-yl]butan-1-one is CC(CC(=O)N1CC(CO)C1)c1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenyl)-1-[3-(hydroxymethyl)azetidin-1-yl]butan-1-one?
The InChIKey is WMIRUXXBXOBCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-10(12-2-4-13(15)5-3-12)6-14(18)16-7-11(8-16)9-17/h2-5,10-11,17H,6-9,15H2,1H3.
What are the key properties of 3-(4-aminophenyl)-1-[3-(hydroxymethyl)azetidin-1-yl]butan-1-one?
3-(4-aminophenyl)-1-[3-(hydroxymethyl)azetidin-1-yl]butan-1-one has a molecular weight of 248.33 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-1-[3-(hydroxymethyl)azetidin-1-yl]butan-1-one is sourced from PubChem (CID 107220455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).