3-[4-(4-chlorophenyl)phenyl]propyl-dimethylazanium chloride

C17H21Cl2N — CID 10757305

IUPAC3-[4-(4-chlorophenyl)phenyl]propyl-dimethylazanium chloride
SMILESC[NH+](C)CCCc1ccc(-c2ccc(Cl)cc2)cc1.[Cl-]
InChIInChI=1S/C17H20ClN.ClH/c1-19(2)13-3-4-14-5-7-15(8-6-14)16-9-11-17(18)12-10-16;/h5-12H,3-4,13H2,1-2H3;1H
InChIKeyATSHNDLUQQSZLA-UHFFFAOYSA-N
MW310.27 g/mol
LogP0.09
Rot. Bonds5

About 3-[4-(4-chlorophenyl)phenyl]propyl-dimethylazanium chloride

3-[4-(4-chlorophenyl)phenyl]propyl-dimethylazanium chloride (PubChem CID 10757305) has the molecular formula C17H21Cl2N and a molecular weight of 310.27 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)phenyl]propyl-dimethylazanium chloride.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)phenyl]propyl-dimethylazanium chloride
PubChem CID10757305
Molecular FormulaC17H21Cl2N
Molecular Weight310.27 g/mol
Exact Mass309.11
IUPAC Name3-[4-(4-chlorophenyl)phenyl]propyl-dimethylazanium chloride
SMILESC[NH+](C)CCCc1ccc(-c2ccc(Cl)cc2)cc1.[Cl-]
InChIInChI=1S/C17H20ClN.ClH/c1-19(2)13-3-4-14-5-7-15(8-6-14)16-9-11-17(18)12-10-16;/h5-12H,3-4,13H2,1-2H3;1H
InChIKeyATSHNDLUQQSZLA-UHFFFAOYSA-N
XLogP0.09
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)phenyl]propyl-dimethylazanium chloride?
The IUPAC name of 3-[4-(4-chlorophenyl)phenyl]propyl-dimethylazanium chloride (CID 10757305) is 3-[4-(4-chlorophenyl)phenyl]propyl-dimethylazanium chloride.
What is the SMILES notation for 3-[4-(4-chlorophenyl)phenyl]propyl-dimethylazanium chloride?
The canonical SMILES for 3-[4-(4-chlorophenyl)phenyl]propyl-dimethylazanium chloride is C[NH+](C)CCCc1ccc(-c2ccc(Cl)cc2)cc1.[Cl-].
What is the InChIKey of 3-[4-(4-chlorophenyl)phenyl]propyl-dimethylazanium chloride?
The InChIKey is ATSHNDLUQQSZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN.ClH/c1-19(2)13-3-4-14-5-7-15(8-6-14)16-9-11-17(18)12-10-16;/h5-12H,3-4,13H2,1-2H3;1H.
What are the key properties of 3-[4-(4-chlorophenyl)phenyl]propyl-dimethylazanium chloride?
3-[4-(4-chlorophenyl)phenyl]propyl-dimethylazanium chloride has a molecular weight of 310.27 g/mol, XLogP of 0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)phenyl]propyl-dimethylazanium chloride is sourced from PubChem (CID 10757305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).