(3,4-dichlorophenyl)methyl-dimethyl-propan-2-ylazanium

C12H18Cl2N+ — CID 147750736

IUPAC(3,4-dichlorophenyl)methyl-dimethyl-propan-2-ylazanium
SMILESCC(C)[N+](C)(C)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H18Cl2N/c1-9(2)15(3,4)8-10-5-6-11(13)12(14)7-10/h5-7,9H,8H2,1-4H3/q+1
InChIKeyCIICRXJYRCTJEQ-UHFFFAOYSA-N
MW247.19 g/mol
LogP3.98
Rot. Bonds3

About (3,4-dichlorophenyl)methyl-dimethyl-propan-2-ylazanium

(3,4-dichlorophenyl)methyl-dimethyl-propan-2-ylazanium (PubChem CID 147750736) has the molecular formula C12H18Cl2N+ and a molecular weight of 247.19 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methyl-dimethyl-propan-2-ylazanium.

Molecular Properties

Compound Name(3,4-dichlorophenyl)methyl-dimethyl-propan-2-ylazanium
PubChem CID147750736
Molecular FormulaC12H18Cl2N+
Molecular Weight247.19 g/mol
Exact Mass246.08
IUPAC Name(3,4-dichlorophenyl)methyl-dimethyl-propan-2-ylazanium
SMILESCC(C)[N+](C)(C)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H18Cl2N/c1-9(2)15(3,4)8-10-5-6-11(13)12(14)7-10/h5-7,9H,8H2,1-4H3/q+1
InChIKeyCIICRXJYRCTJEQ-UHFFFAOYSA-N
XLogP3.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.19
LogP ≤ 53.98
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

(3,4-dichlorophenyl)methyl-ethyl-dimethylazanium chloride
CID 154734522
[4-(chloromethyl)phenyl]methyl-dimethyl-propan-2-ylazanium chloride
CID 18413287
1,2-dichloro-4-(3-chlorobutyl)benzene
CID 63461279
(3,4-dichlorophenyl)methyl-dimethyl-[4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]azanium
CID 54019845
(3,4-dichlorophenyl)methyl-dimethyl-(1-oxo-1-propoxydodecan-2-yl)azanium
CID 4077997
1,2-dichloro-4-(3-chloro-4-methylpentyl)benzene
CID 63460559
4-(3,4-dichlorophenyl)-2,3-dimethylbutan-1-amine
CID 81014897
(3,4-dichlorophenyl)methyliodanuidyl-ethyl-dimethylazanium
CID 162747540
(3-chloro-4-methylphenyl)methyl-trimethylazanium
CID 14177568
1,2-dichloro-4-(3-chloro-2-methylpentyl)benzene
CID 63559736
2-(3,4-dichlorophenyl)-1-(4-propan-2-ylphenyl)ethanol
CID 63410604
N-[(3,4-dichlorophenyl)methyl]butan-2-amine;hydrochloride
CID 17293997

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)methyl-dimethyl-propan-2-ylazanium?
The IUPAC name of (3,4-dichlorophenyl)methyl-dimethyl-propan-2-ylazanium (CID 147750736) is (3,4-dichlorophenyl)methyl-dimethyl-propan-2-ylazanium.
What is the SMILES notation for (3,4-dichlorophenyl)methyl-dimethyl-propan-2-ylazanium?
The canonical SMILES for (3,4-dichlorophenyl)methyl-dimethyl-propan-2-ylazanium is CC(C)[N+](C)(C)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3,4-dichlorophenyl)methyl-dimethyl-propan-2-ylazanium?
The InChIKey is CIICRXJYRCTJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Cl2N/c1-9(2)15(3,4)8-10-5-6-11(13)12(14)7-10/h5-7,9H,8H2,1-4H3/q+1.
What are the key properties of (3,4-dichlorophenyl)methyl-dimethyl-propan-2-ylazanium?
(3,4-dichlorophenyl)methyl-dimethyl-propan-2-ylazanium has a molecular weight of 247.19 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)methyl-dimethyl-propan-2-ylazanium is sourced from PubChem (CID 147750736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).