benzyl-[1-(4-chlorophenyl)ethyl]-dimethylazanium

C17H21ClN+ — CID 174544121

IUPACbenzyl-[1-(4-chlorophenyl)ethyl]-dimethylazanium
SMILESCC(c1ccc(Cl)cc1)[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C17H21ClN/c1-14(16-9-11-17(18)12-10-16)19(2,3)13-15-7-5-4-6-8-15/h4-12,14H,13H2,1-3H3/q+1
InChIKeyHSTWCWDVHNJABZ-UHFFFAOYSA-N
MW274.82 g/mol
LogP4.68
Rot. Bonds4

About benzyl-[1-(4-chlorophenyl)ethyl]-dimethylazanium

benzyl-[1-(4-chlorophenyl)ethyl]-dimethylazanium (PubChem CID 174544121) has the molecular formula C17H21ClN+ and a molecular weight of 274.82 g/mol. Its IUPAC name is benzyl-[1-(4-chlorophenyl)ethyl]-dimethylazanium.

Molecular Properties

Compound Namebenzyl-[1-(4-chlorophenyl)ethyl]-dimethylazanium
PubChem CID174544121
Molecular FormulaC17H21ClN+
Molecular Weight274.82 g/mol
Exact Mass274.14
IUPAC Namebenzyl-[1-(4-chlorophenyl)ethyl]-dimethylazanium
SMILESCC(c1ccc(Cl)cc1)[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C17H21ClN/c1-14(16-9-11-17(18)12-10-16)19(2,3)13-15-7-5-4-6-8-15/h4-12,14H,13H2,1-3H3/q+1
InChIKeyHSTWCWDVHNJABZ-UHFFFAOYSA-N
XLogP4.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.82
LogP ≤ 54.68
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

benzyl-[1-[4-[1-[benzyl(dimethyl)azaniumyl]ethyl]phenyl]ethyl]-dimethylazanium
CID 89119591
benzyl-dimethyl-propan-2-ylazanium hydroxide
CID 155661128
tris(benzyl(trimethyl)azanium);chlorobenzene;tribromide
CID 175078088
benzyl-(1-hydroxy-2-phenylpropyl)-dimethylazanium
CID 58225776
benzyl-(1-chloro-2-hydroxypropyl)-dimethylazanium chloride
CID 174737498
1-(4-chlorophenyl)-2-phenylethanol
CID 10966396
benzyl-dimethyl-propan-2-ylazanium isocyanate
CID 23311583
[1-(4-chlorophenyl)-2-phenylethyl]-ethenyl-dimethylazanium chloride
CID 88761112
benzyl-methyl-di(propan-2-yl)azanium hydroxide
CID 87910500
1-chloro-4-(2-methyl-1-phenylpropyl)benzene
CID 22890486
N-[(1R)-1-(4-chlorophenyl)ethyl]-4-phenylbutan-2-amine
CID 81352287
(4-chlorophenyl)methyl-trimethylazanium bromide
CID 14157089

Frequently Asked Questions

What is the IUPAC name of benzyl-[1-(4-chlorophenyl)ethyl]-dimethylazanium?
The IUPAC name of benzyl-[1-(4-chlorophenyl)ethyl]-dimethylazanium (CID 174544121) is benzyl-[1-(4-chlorophenyl)ethyl]-dimethylazanium.
What is the SMILES notation for benzyl-[1-(4-chlorophenyl)ethyl]-dimethylazanium?
The canonical SMILES for benzyl-[1-(4-chlorophenyl)ethyl]-dimethylazanium is CC(c1ccc(Cl)cc1)[N+](C)(C)Cc1ccccc1.
What is the InChIKey of benzyl-[1-(4-chlorophenyl)ethyl]-dimethylazanium?
The InChIKey is HSTWCWDVHNJABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN/c1-14(16-9-11-17(18)12-10-16)19(2,3)13-15-7-5-4-6-8-15/h4-12,14H,13H2,1-3H3/q+1.
What are the key properties of benzyl-[1-(4-chlorophenyl)ethyl]-dimethylazanium?
benzyl-[1-(4-chlorophenyl)ethyl]-dimethylazanium has a molecular weight of 274.82 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[1-(4-chlorophenyl)ethyl]-dimethylazanium is sourced from PubChem (CID 174544121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).