trimethyl-[[2-(4-methylphenyl)-3-oxobutyl]amino]azanium

C14H23N2O+ — CID 174439002

IUPACtrimethyl-[[2-(4-methylphenyl)-3-oxobutyl]amino]azanium
SMILESCC(=O)C(CN[N+](C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C14H23N2O/c1-11-6-8-13(9-7-11)14(12(2)17)10-15-16(3,4)5/h6-9,14-15H,10H2,1-5H3/q+1
InChIKeyHLJIWVCPPDOYEV-UHFFFAOYSA-N
MW235.35 g/mol
LogP1.88
Rot. Bonds5

About trimethyl-[[2-(4-methylphenyl)-3-oxobutyl]amino]azanium

trimethyl-[[2-(4-methylphenyl)-3-oxobutyl]amino]azanium (PubChem CID 174439002) has the molecular formula C14H23N2O+ and a molecular weight of 235.35 g/mol. Its IUPAC name is trimethyl-[[2-(4-methylphenyl)-3-oxobutyl]amino]azanium.

Molecular Properties

Compound Nametrimethyl-[[2-(4-methylphenyl)-3-oxobutyl]amino]azanium
PubChem CID174439002
Molecular FormulaC14H23N2O+
Molecular Weight235.35 g/mol
Exact Mass235.18
IUPAC Nametrimethyl-[[2-(4-methylphenyl)-3-oxobutyl]amino]azanium
SMILESCC(=O)C(CN[N+](C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C14H23N2O/c1-11-6-8-13(9-7-11)14(12(2)17)10-15-16(3,4)5/h6-9,14-15H,10H2,1-5H3/q+1
InChIKeyHLJIWVCPPDOYEV-UHFFFAOYSA-N
XLogP1.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-hydroxy-3-(4-methylphenyl)butan-2-one
CID 122606253
4-bromo-3-(4-methylphenyl)butan-2-one
CID 90423564
4-(1-aminocyclopropyl)-3-(4-methylphenyl)butan-2-one
CID 143606866
4-amino-3-(4-methylphenyl)butan-2-one;N,N-dimethylmethanamine;dihydroiodide
CID 174439003
N-methyl-2-(4-methylphenyl)butanamide
CID 177273297
3-(4-methylphenyl)-1-phenylpentane-1,4-dione
CID 53348977
N-acetyl-2-(4-methylphenyl)butanamide
CID 176949258
(2S)-3-chloro-2-(4-methylphenyl)propanoic acid
CID 54042500
N,2-bis(4-methylphenyl)butanamide
CID 2750915
2,3-bis(4-methylphenyl)propanehydrazide
CID 70580652
(3R)-3-[(S)-hydroxy-(4-methylphenyl)methyl]hexan-2-one
CID 101235346
butan-2-one;1-methyl-4-propan-2-ylbenzene
CID 163264285

Frequently Asked Questions

What is the IUPAC name of trimethyl-[[2-(4-methylphenyl)-3-oxobutyl]amino]azanium?
The IUPAC name of trimethyl-[[2-(4-methylphenyl)-3-oxobutyl]amino]azanium (CID 174439002) is trimethyl-[[2-(4-methylphenyl)-3-oxobutyl]amino]azanium.
What is the SMILES notation for trimethyl-[[2-(4-methylphenyl)-3-oxobutyl]amino]azanium?
The canonical SMILES for trimethyl-[[2-(4-methylphenyl)-3-oxobutyl]amino]azanium is CC(=O)C(CN[N+](C)(C)C)c1ccc(C)cc1.
What is the InChIKey of trimethyl-[[2-(4-methylphenyl)-3-oxobutyl]amino]azanium?
The InChIKey is HLJIWVCPPDOYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N2O/c1-11-6-8-13(9-7-11)14(12(2)17)10-15-16(3,4)5/h6-9,14-15H,10H2,1-5H3/q+1.
What are the key properties of trimethyl-[[2-(4-methylphenyl)-3-oxobutyl]amino]azanium?
trimethyl-[[2-(4-methylphenyl)-3-oxobutyl]amino]azanium has a molecular weight of 235.35 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[[2-(4-methylphenyl)-3-oxobutyl]amino]azanium is sourced from PubChem (CID 174439002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).