1-[3-[2-(aminomethyl)aziridin-1-yl]phenyl]ethanone

C11H14N2O — CID 117010112

IUPAC1-[3-[2-(aminomethyl)aziridin-1-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(N2CC2CN)c1
InChIInChI=1S/C11H14N2O/c1-8(14)9-3-2-4-10(5-9)13-7-11(13)6-12/h2-5,11H,6-7,12H2,1H3
InChIKeyWPIFAPBSXXAONA-UHFFFAOYSA-N
MW190.25 g/mol
LogP1.04
Rot. Bonds3

About 1-[3-[2-(aminomethyl)aziridin-1-yl]phenyl]ethanone

1-[3-[2-(aminomethyl)aziridin-1-yl]phenyl]ethanone (PubChem CID 117010112) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is 1-[3-[2-(aminomethyl)aziridin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[2-(aminomethyl)aziridin-1-yl]phenyl]ethanone
PubChem CID117010112
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name1-[3-[2-(aminomethyl)aziridin-1-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(N2CC2CN)c1
InChIInChI=1S/C11H14N2O/c1-8(14)9-3-2-4-10(5-9)13-7-11(13)6-12/h2-5,11H,6-7,12H2,1H3
InChIKeyWPIFAPBSXXAONA-UHFFFAOYSA-N
XLogP1.04
TPSA46.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 117028425
1-[3-(3-propan-2-ylazetidin-1-yl)phenyl]ethanone
CID 79671280
2-[4-(3-acetylphenyl)morpholin-3-yl]acetic acid
CID 117009368
1-[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone
CID 84785308
1-[3-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone
CID 76702888
1-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone
CID 84793807
1-[3-(3-fluoropyrrolidin-1-yl)phenyl]ethanone
CID 115025139
1-(3-acetylphenyl)pyrrolidine-2,5-dione;ethane
CID 145439444
1-[3-(3-cyclopropyl-4-hydroxypyrrolidin-1-yl)phenyl]ethanone
CID 144853416
1-(3-acetylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168716979
1-(3-acetylphenyl)piperidine-3-carbonitrile
CID 117008107
4-(3-acetylphenyl)-5-(hydroxymethyl)morpholin-3-one
CID 117009582

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(aminomethyl)aziridin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[2-(aminomethyl)aziridin-1-yl]phenyl]ethanone (CID 117010112) is 1-[3-[2-(aminomethyl)aziridin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[2-(aminomethyl)aziridin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[2-(aminomethyl)aziridin-1-yl]phenyl]ethanone is CC(=O)c1cccc(N2CC2CN)c1.
What is the InChIKey of 1-[3-[2-(aminomethyl)aziridin-1-yl]phenyl]ethanone?
The InChIKey is WPIFAPBSXXAONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O/c1-8(14)9-3-2-4-10(5-9)13-7-11(13)6-12/h2-5,11H,6-7,12H2,1H3.
What are the key properties of 1-[3-[2-(aminomethyl)aziridin-1-yl]phenyl]ethanone?
1-[3-[2-(aminomethyl)aziridin-1-yl]phenyl]ethanone has a molecular weight of 190.25 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(aminomethyl)aziridin-1-yl]phenyl]ethanone is sourced from PubChem (CID 117010112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).