3-aminopropyl-dimethyl-(3-methyl-2-oxo-1-phenylbut-3-enyl)azanium

C16H25N2O+ — CID 57347171

IUPAC3-aminopropyl-dimethyl-(3-methyl-2-oxo-1-phenylbut-3-enyl)azanium
SMILESC=C(C)C(=O)C(c1ccccc1)[N+](C)(C)CCCN
InChIInChI=1S/C16H25N2O/c1-13(2)16(19)15(14-9-6-5-7-10-14)18(3,4)12-8-11-17/h5-7,9-10,15H,1,8,11-12,17H2,2-4H3/q+1
InChIKeyUETKSGQPUWGBDQ-UHFFFAOYSA-N
MW261.39 g/mol
LogP2.30
Rot. Bonds7

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

3-aminopropyl-dimethyl-(3-methyl-2-oxo-1-phenylbut-3-enyl)azanium (PubChem CID 57347171) has the molecular formula C16H25N2O+ and a molecular weight of 261.39 g/mol. Its IUPAC name is 3-aminopropyl-dimethyl-(3-methyl-2-oxo-1-phenylbut-3-enyl)azanium.

Molecular Properties

Compound Name3-aminopropyl-dimethyl-(3-methyl-2-oxo-1-phenylbut-3-enyl)azanium
PubChem CID57347171
Molecular FormulaC16H25N2O+
Molecular Weight261.39 g/mol
Exact Mass261.20
IUPAC Name3-aminopropyl-dimethyl-(3-methyl-2-oxo-1-phenylbut-3-enyl)azanium
SMILESC=C(C)C(=O)C(c1ccccc1)[N+](C)(C)CCCN
InChIInChI=1S/C16H25N2O/c1-13(2)16(19)15(14-9-6-5-7-10-14)18(3,4)12-8-11-17/h5-7,9-10,15H,1,8,11-12,17H2,2-4H3/q+1
InChIKeyUETKSGQPUWGBDQ-UHFFFAOYSA-N
XLogP2.30
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.30
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-diethyl-(2-oxo-1-phenylbut-3-enyl)azanium
CID 157130459
1-hydroxy-3-methyl-1-phenylbut-3-en-2-one
CID 15667859
formaldehyde;hexane-1,6-diamine;phenol
CID 159665484
(3S)-7-amino-3-phenylheptanoic acid
CID 70002010
2,6-diaminohexanoic acid;diphenylmethanamine
CID 78006894
N-(3-aminopropyl)-2-hydroxy-N-methyl-2-phenylacetamide
CID 115318936
2-methylprop-2-enyl 2,2-diphenylacetate
CID 135086240
N-(3-aminopropyl)-2,2-diphenylacetamide
CID 10539859
ethyl (3S)-6-amino-3-phenylhexanoate
CID 70000941
trimethyl-(5-methyl-4-oxo-1-phenylhex-5-enyl)azanium chloride
CID 161017338
(2S)-2,6-diaminohexanoic acid;2-phenylpropanoic acid
CID 175701215
3-methyl-2-phenylbut-3-en-1-amine
CID 67451506

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl-dimethyl-(3-methyl-2-oxo-1-phenylbut-3-enyl)azanium?
The IUPAC name of 3-aminopropyl-dimethyl-(3-methyl-2-oxo-1-phenylbut-3-enyl)azanium (CID 57347171) is 3-aminopropyl-dimethyl-(3-methyl-2-oxo-1-phenylbut-3-enyl)azanium.
What is the SMILES notation for 3-aminopropyl-dimethyl-(3-methyl-2-oxo-1-phenylbut-3-enyl)azanium?
The canonical SMILES for 3-aminopropyl-dimethyl-(3-methyl-2-oxo-1-phenylbut-3-enyl)azanium is C=C(C)C(=O)C(c1ccccc1)[N+](C)(C)CCCN.
What is the InChIKey of 3-aminopropyl-dimethyl-(3-methyl-2-oxo-1-phenylbut-3-enyl)azanium?
The InChIKey is UETKSGQPUWGBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N2O/c1-13(2)16(19)15(14-9-6-5-7-10-14)18(3,4)12-8-11-17/h5-7,9-10,15H,1,8,11-12,17H2,2-4H3/q+1.
What are the key properties of 3-aminopropyl-dimethyl-(3-methyl-2-oxo-1-phenylbut-3-enyl)azanium?
3-aminopropyl-dimethyl-(3-methyl-2-oxo-1-phenylbut-3-enyl)azanium has a molecular weight of 261.39 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl-dimethyl-(3-methyl-2-oxo-1-phenylbut-3-enyl)azanium is sourced from PubChem (CID 57347171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).