(4-butan-2-ylphenyl)methyl-(chloromethyl)-dimethylazanium

C14H22ClN — CID 20584038

IUPAC(4-butan-2-ylphenyl)methyl-(chloromethyl)-dimethylazanium
SMILESCCC(C)c1ccc(C[N+](C)(C)[CH-]Cl)cc1
InChIInChI=1S/C14H22ClN/c1-5-12(2)14-8-6-13(7-9-14)10-16(3,4)11-15/h6-9,11-12H,5,10H2,1-4H3
InChIKeyJLLBFMGQSYOMSL-UHFFFAOYSA-N
MW239.79 g/mol
LogP4.13
Rot. Bonds5

About (4-butan-2-ylphenyl)methyl-(chloromethyl)-dimethylazanium

(4-butan-2-ylphenyl)methyl-(chloromethyl)-dimethylazanium (PubChem CID 20584038) has the molecular formula C14H22ClN and a molecular weight of 239.79 g/mol. Its IUPAC name is (4-butan-2-ylphenyl)methyl-(chloromethyl)-dimethylazanium.

Molecular Properties

Compound Name(4-butan-2-ylphenyl)methyl-(chloromethyl)-dimethylazanium
PubChem CID20584038
Molecular FormulaC14H22ClN
Molecular Weight239.79 g/mol
Exact Mass239.14
IUPAC Name(4-butan-2-ylphenyl)methyl-(chloromethyl)-dimethylazanium
SMILESCCC(C)c1ccc(C[N+](C)(C)[CH-]Cl)cc1
InChIInChI=1S/C14H22ClN/c1-5-12(2)14-8-6-13(7-9-14)10-16(3,4)11-15/h6-9,11-12H,5,10H2,1-4H3
InChIKeyJLLBFMGQSYOMSL-UHFFFAOYSA-N
XLogP4.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.79
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (4-butan-2-ylphenyl)methyl-(chloromethyl)-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-butan-2-ylphenyl)methyl-dimethyl-propylazanium
CID 59814904
(4-butan-2-ylphenyl)methyl-trihexylazanium
CID 20611640
1-butan-2-yl-4-(3-chloropropyl)benzene
CID 116926644
4-(4-butan-2-ylphenyl)butyl-trimethylazanium
CID 121423161
1-butan-2-yl-4-(2-chloroethyl)benzene
CID 82255556
1-butan-2-yl-4-(1-chloro-2-methylbutyl)benzene
CID 63430333
(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-chlorobenzene;ethane
CID 91162250
1-butan-2-yl-4-ethylbenzene;carbanide;zirconium(3+)
CID 58665646
4-[(4-butan-2-ylphenyl)methyl]phenol
CID 170030483
4-butan-2-ylbenzenesulfonyl chloride
CID 3776048

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-ylphenyl)methyl-(chloromethyl)-dimethylazanium?
The IUPAC name of (4-butan-2-ylphenyl)methyl-(chloromethyl)-dimethylazanium (CID 20584038) is (4-butan-2-ylphenyl)methyl-(chloromethyl)-dimethylazanium.
What is the SMILES notation for (4-butan-2-ylphenyl)methyl-(chloromethyl)-dimethylazanium?
The canonical SMILES for (4-butan-2-ylphenyl)methyl-(chloromethyl)-dimethylazanium is CCC(C)c1ccc(C[N+](C)(C)[CH-]Cl)cc1.
What is the InChIKey of (4-butan-2-ylphenyl)methyl-(chloromethyl)-dimethylazanium?
The InChIKey is JLLBFMGQSYOMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN/c1-5-12(2)14-8-6-13(7-9-14)10-16(3,4)11-15/h6-9,11-12H,5,10H2,1-4H3.
What are the key properties of (4-butan-2-ylphenyl)methyl-(chloromethyl)-dimethylazanium?
(4-butan-2-ylphenyl)methyl-(chloromethyl)-dimethylazanium has a molecular weight of 239.79 g/mol, XLogP of 4.13, 5 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-(chloromethyl)-dimethylazanium is sourced from PubChem (CID 20584038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).