3-aminopropyl-diethyl-(2-oxo-1-phenylbut-3-enyl)azanium

C17H27N2O+ — CID 157130459

IUPAC3-aminopropyl-diethyl-(2-oxo-1-phenylbut-3-enyl)azanium
SMILESC=CC(=O)C(c1ccccc1)[N+](CC)(CC)CCCN
InChIInChI=1S/C17H27N2O/c1-4-16(20)17(15-11-8-7-9-12-15)19(5-2,6-3)14-10-13-18/h4,7-9,11-12,17H,1,5-6,10,13-14,18H2,2-3H3/q+1
InChIKeyAIZVNFGDPBHWIE-UHFFFAOYSA-N
MW275.42 g/mol
LogP2.69
Rot. Bonds9

About 3-aminopropyl-diethyl-(2-oxo-1-phenylbut-3-enyl)azanium

3-aminopropyl-diethyl-(2-oxo-1-phenylbut-3-enyl)azanium (PubChem CID 157130459) has the molecular formula C17H27N2O+ and a molecular weight of 275.42 g/mol. Its IUPAC name is 3-aminopropyl-diethyl-(2-oxo-1-phenylbut-3-enyl)azanium.

Molecular Properties

Compound Name3-aminopropyl-diethyl-(2-oxo-1-phenylbut-3-enyl)azanium
PubChem CID157130459
Molecular FormulaC17H27N2O+
Molecular Weight275.42 g/mol
Exact Mass275.21
IUPAC Name3-aminopropyl-diethyl-(2-oxo-1-phenylbut-3-enyl)azanium
SMILESC=CC(=O)C(c1ccccc1)[N+](CC)(CC)CCCN
InChIInChI=1S/C17H27N2O/c1-4-16(20)17(15-11-8-7-9-12-15)19(5-2,6-3)14-10-13-18/h4,7-9,11-12,17H,1,5-6,10,13-14,18H2,2-3H3/q+1
InChIKeyAIZVNFGDPBHWIE-UHFFFAOYSA-N
XLogP2.69
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-aminopropyl-dimethyl-(3-methyl-2-oxo-1-phenylbut-3-enyl)azanium
CID 57347171
(4R,5S)-5-ethylsulfanyl-4,5-diphenylpent-1-en-3-one
CID 162807530
N-(3-aminopropyl)-2,2-diphenylacetamide
CID 10539859
4-methyl-5-phenylpent-1-en-3-one
CID 21353103
4-amino-N-(1-phenylpropyl)butanamide
CID 62305395
ethylsulfanyl-[(1S)-1-phenylprop-2-enyl]sulfanylmethanone
CID 102006743
tributyl(1-phenylprop-2-enyl)azanium chloride
CID 22044442
formaldehyde;hexane-1,6-diamine;phenol
CID 159665484
tridodecyl(1-phenylprop-2-enyl)azanium
CID 87960565
5-hydroxy-4-[4-[N-[4-(1-hydroxy-3-oxopent-4-en-2-yl)phenyl]-4-(1-phenylethyl)anilino]phenyl]pent-1-en-3-one
CID 89279226
2-(2,2-diphenylacetyl)oxyethyl-triethylazanium bromide
CID 3028235
(E)-1,1-diphenylhex-3-en-2-one
CID 67801120

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl-diethyl-(2-oxo-1-phenylbut-3-enyl)azanium?
The IUPAC name of 3-aminopropyl-diethyl-(2-oxo-1-phenylbut-3-enyl)azanium (CID 157130459) is 3-aminopropyl-diethyl-(2-oxo-1-phenylbut-3-enyl)azanium.
What is the SMILES notation for 3-aminopropyl-diethyl-(2-oxo-1-phenylbut-3-enyl)azanium?
The canonical SMILES for 3-aminopropyl-diethyl-(2-oxo-1-phenylbut-3-enyl)azanium is C=CC(=O)C(c1ccccc1)[N+](CC)(CC)CCCN.
What is the InChIKey of 3-aminopropyl-diethyl-(2-oxo-1-phenylbut-3-enyl)azanium?
The InChIKey is AIZVNFGDPBHWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N2O/c1-4-16(20)17(15-11-8-7-9-12-15)19(5-2,6-3)14-10-13-18/h4,7-9,11-12,17H,1,5-6,10,13-14,18H2,2-3H3/q+1.
What are the key properties of 3-aminopropyl-diethyl-(2-oxo-1-phenylbut-3-enyl)azanium?
3-aminopropyl-diethyl-(2-oxo-1-phenylbut-3-enyl)azanium has a molecular weight of 275.42 g/mol, XLogP of 2.69, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl-diethyl-(2-oxo-1-phenylbut-3-enyl)azanium is sourced from PubChem (CID 157130459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).