3-(2-aminoethylimino)-1-phenylbutan-1-one

C12H16N2O — CID 71353116

IUPAC3-(2-aminoethylimino)-1-phenylbutan-1-one
SMILESC/C(CC(=O)c1ccccc1)=N\CCN
InChIInChI=1S/C12H16N2O/c1-10(14-8-7-13)9-12(15)11-5-3-2-4-6-11/h2-6H,7-9,13H2,1H3/b14-10+
InChIKeyKEJIZNZHMAWJPQ-GXDHUFHOSA-N
MW204.27 g/mol
LogP1.68
Rot. Bonds5

About 3-(2-aminoethylimino)-1-phenylbutan-1-one

3-(2-aminoethylimino)-1-phenylbutan-1-one (PubChem CID 71353116) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-(2-aminoethylimino)-1-phenylbutan-1-one.

Molecular Properties

Compound Name3-(2-aminoethylimino)-1-phenylbutan-1-one
PubChem CID71353116
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name3-(2-aminoethylimino)-1-phenylbutan-1-one
SMILESC/C(CC(=O)c1ccccc1)=N\CCN
InChIInChI=1S/C12H16N2O/c1-10(14-8-7-13)9-12(15)11-5-3-2-4-6-11/h2-6H,7-9,13H2,1H3/b14-10+
InChIKeyKEJIZNZHMAWJPQ-GXDHUFHOSA-N
XLogP1.68
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-methoxyimino-1-phenylbutan-1-one
CID 14615206
(E)-3,4-dimethyl-1,6-diphenylhex-3-ene-1,6-dione
CID 175490390
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
erbium;1-phenylbutane-1,3-dione
CID 175058632
3-benzylimino-1-(4-methylphenyl)butan-1-one
CID 7307989
3-butylimino-1-(4-methylphenyl)butan-1-one
CID 88589780
(Z)-3-methyl-1-phenylpent-3-en-1-one
CID 101075943
2-(3-phenacyliminobutan-2-ylideneamino)-1-phenylethanone
CID 58611626
1-phenyldecane-1,3,6,9-tetrone
CID 132518013
4-methyl-1-phenylpent-4-ene-1,3-dione
CID 15683513
dimethyl-(4-oxo-4-phenylbutan-2-ylidene)azanium
CID 134924771

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethylimino)-1-phenylbutan-1-one?
The IUPAC name of 3-(2-aminoethylimino)-1-phenylbutan-1-one (CID 71353116) is 3-(2-aminoethylimino)-1-phenylbutan-1-one.
What is the SMILES notation for 3-(2-aminoethylimino)-1-phenylbutan-1-one?
The canonical SMILES for 3-(2-aminoethylimino)-1-phenylbutan-1-one is C/C(CC(=O)c1ccccc1)=N\CCN.
What is the InChIKey of 3-(2-aminoethylimino)-1-phenylbutan-1-one?
The InChIKey is KEJIZNZHMAWJPQ-GXDHUFHOSA-N. The full InChI is InChI=1S/C12H16N2O/c1-10(14-8-7-13)9-12(15)11-5-3-2-4-6-11/h2-6H,7-9,13H2,1H3/b14-10+.
What are the key properties of 3-(2-aminoethylimino)-1-phenylbutan-1-one?
3-(2-aminoethylimino)-1-phenylbutan-1-one has a molecular weight of 204.27 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylimino)-1-phenylbutan-1-one is sourced from PubChem (CID 71353116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).