(4-butan-2-ylphenyl)methyl-dimethyl-propylazanium

C16H28N+ — CID 59814904

IUPAC(4-butan-2-ylphenyl)methyl-dimethyl-propylazanium
SMILESCCC[N+](C)(C)Cc1ccc(C(C)CC)cc1
InChIInChI=1S/C16H28N/c1-6-12-17(4,5)13-15-8-10-16(11-9-15)14(3)7-2/h8-11,14H,6-7,12-13H2,1-5H3/q+1
InChIKeyHXTOATXGZUERGI-UHFFFAOYSA-N
MW234.41 g/mol
LogP4.19
Rot. Bonds6

About (4-butan-2-ylphenyl)methyl-dimethyl-propylazanium

(4-butan-2-ylphenyl)methyl-dimethyl-propylazanium (PubChem CID 59814904) has the molecular formula C16H28N+ and a molecular weight of 234.41 g/mol. Its IUPAC name is (4-butan-2-ylphenyl)methyl-dimethyl-propylazanium.

Molecular Properties

Compound Name(4-butan-2-ylphenyl)methyl-dimethyl-propylazanium
PubChem CID59814904
Molecular FormulaC16H28N+
Molecular Weight234.41 g/mol
Exact Mass234.22
IUPAC Name(4-butan-2-ylphenyl)methyl-dimethyl-propylazanium
SMILESCCC[N+](C)(C)Cc1ccc(C(C)CC)cc1
InChIInChI=1S/C16H28N/c1-6-12-17(4,5)13-15-8-10-16(11-9-15)14(3)7-2/h8-11,14H,6-7,12-13H2,1-5H3/q+1
InChIKeyHXTOATXGZUERGI-UHFFFAOYSA-N
XLogP4.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.41
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(4-butan-2-ylphenyl)methyl-trihexylazanium
CID 20611640
(4-butan-2-ylphenyl)methyl-(chloromethyl)-dimethylazanium
CID 20584038
(4-butan-2-ylphenyl)methyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 20764924
benzyl-dimethyl-propylazanium;boranuide
CID 173258032
4-(4-butan-2-ylphenyl)butyl-trimethylazanium
CID 121423161
1-butan-2-yl-4-(2-chloroethyl)benzene
CID 82255556
(4-ethenylphenyl)methyl-dimethyl-propylazanium bromide
CID 139678038
(4-butan-2-ylphenyl)-trimethylazanium;methane
CID 158922564
(4-butan-2-ylphenyl)-[4-[(4-butan-2-ylphenyl)-dimethylazaniumyl]butyl]-dimethylazanium
CID 154614802
1-butan-2-yl-4-ethylbenzene;carbanide;zirconium(3+)
CID 58665646
dodecyl-dimethyl-[[4-(2-methylpropyl)phenyl]methyl]azanium
CID 88867259
4-[(4-butan-2-ylphenyl)methyl]phenol
CID 170030483

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-ylphenyl)methyl-dimethyl-propylazanium?
The IUPAC name of (4-butan-2-ylphenyl)methyl-dimethyl-propylazanium (CID 59814904) is (4-butan-2-ylphenyl)methyl-dimethyl-propylazanium.
What is the SMILES notation for (4-butan-2-ylphenyl)methyl-dimethyl-propylazanium?
The canonical SMILES for (4-butan-2-ylphenyl)methyl-dimethyl-propylazanium is CCC[N+](C)(C)Cc1ccc(C(C)CC)cc1.
What is the InChIKey of (4-butan-2-ylphenyl)methyl-dimethyl-propylazanium?
The InChIKey is HXTOATXGZUERGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N/c1-6-12-17(4,5)13-15-8-10-16(11-9-15)14(3)7-2/h8-11,14H,6-7,12-13H2,1-5H3/q+1.
What are the key properties of (4-butan-2-ylphenyl)methyl-dimethyl-propylazanium?
(4-butan-2-ylphenyl)methyl-dimethyl-propylazanium has a molecular weight of 234.41 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-ylphenyl)methyl-dimethyl-propylazanium is sourced from PubChem (CID 59814904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).