1-(azetidin-1-yl)-2-(3,4-diaminophenyl)ethanone

C11H15N3O — CID 54082676

IUPAC1-(azetidin-1-yl)-2-(3,4-diaminophenyl)ethanone
SMILESNc1ccc(CC(=O)N2CCC2)cc1N
InChIInChI=1S/C11H15N3O/c12-9-3-2-8(6-10(9)13)7-11(15)14-4-1-5-14/h2-3,6H,1,4-5,7,12-13H2
InChIKeyMOFGFLVUEJFQEH-UHFFFAOYSA-N
MW205.26 g/mol
LogP0.63
Rot. Bonds2

About 1-(azetidin-1-yl)-2-(3,4-diaminophenyl)ethanone

1-(azetidin-1-yl)-2-(3,4-diaminophenyl)ethanone (PubChem CID 54082676) has the molecular formula C11H15N3O and a molecular weight of 205.26 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-(3,4-diaminophenyl)ethanone.

Molecular Properties

Compound Name1-(azetidin-1-yl)-2-(3,4-diaminophenyl)ethanone
PubChem CID54082676
Molecular FormulaC11H15N3O
Molecular Weight205.26 g/mol
Exact Mass205.12
IUPAC Name1-(azetidin-1-yl)-2-(3,4-diaminophenyl)ethanone
SMILESNc1ccc(CC(=O)N2CCC2)cc1N
InChIInChI=1S/C11H15N3O/c12-9-3-2-8(6-10(9)13)7-11(15)14-4-1-5-14/h2-3,6H,1,4-5,7,12-13H2
InChIKeyMOFGFLVUEJFQEH-UHFFFAOYSA-N
XLogP0.63
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 50.63
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

2-(3,4-diaminophenyl)-1-(2-methylpyrrolidin-1-yl)ethanone
CID 21294525
2-(4-amino-3-hydroxyphenyl)-1-morpholin-4-ylethanone
CID 69370465
2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone
CID 71683361
2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone
CID 10422618
2-(4-amino-3-hydroxyphenyl)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 69309353
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689
1-(azepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 60629303
2-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]acetic acid
CID 62823044
2-(4-amino-3-methoxyphenyl)-1-piperazin-1-ylethanone
CID 141462350
2-(2-amino-5-methylphenyl)-1-pyrrolidin-1-ylethanone
CID 99991735
2-(4-aminophenyl)-1-(4,4-dimethylpiperidin-1-yl)ethanone
CID 62936167

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-(3,4-diaminophenyl)ethanone?
The IUPAC name of 1-(azetidin-1-yl)-2-(3,4-diaminophenyl)ethanone (CID 54082676) is 1-(azetidin-1-yl)-2-(3,4-diaminophenyl)ethanone.
What is the SMILES notation for 1-(azetidin-1-yl)-2-(3,4-diaminophenyl)ethanone?
The canonical SMILES for 1-(azetidin-1-yl)-2-(3,4-diaminophenyl)ethanone is Nc1ccc(CC(=O)N2CCC2)cc1N.
What is the InChIKey of 1-(azetidin-1-yl)-2-(3,4-diaminophenyl)ethanone?
The InChIKey is MOFGFLVUEJFQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O/c12-9-3-2-8(6-10(9)13)7-11(15)14-4-1-5-14/h2-3,6H,1,4-5,7,12-13H2.
What are the key properties of 1-(azetidin-1-yl)-2-(3,4-diaminophenyl)ethanone?
1-(azetidin-1-yl)-2-(3,4-diaminophenyl)ethanone has a molecular weight of 205.26 g/mol, XLogP of 0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-2-(3,4-diaminophenyl)ethanone is sourced from PubChem (CID 54082676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).