4-[2-(chloromethyl)phenyl]-N,N-dimethylaniline

C15H16ClN — CID 43840308

IUPAC4-[2-(chloromethyl)phenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2ccccc2CCl)cc1
InChIInChI=1S/C15H16ClN/c1-17(2)14-9-7-12(8-10-14)15-6-4-3-5-13(15)11-16/h3-10H,11H2,1-2H3
InChIKeySPLUFCNFHVVTRG-UHFFFAOYSA-N
MW245.75 g/mol
LogP4.16
Rot. Bonds3

About 4-[2-(chloromethyl)phenyl]-N,N-dimethylaniline

4-[2-(chloromethyl)phenyl]-N,N-dimethylaniline (PubChem CID 43840308) has the molecular formula C15H16ClN and a molecular weight of 245.75 g/mol. Its IUPAC name is 4-[2-(chloromethyl)phenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-(chloromethyl)phenyl]-N,N-dimethylaniline
PubChem CID43840308
Molecular FormulaC15H16ClN
Molecular Weight245.75 g/mol
Exact Mass245.10
IUPAC Name4-[2-(chloromethyl)phenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2ccccc2CCl)cc1
InChIInChI=1S/C15H16ClN/c1-17(2)14-9-7-12(8-10-14)15-6-4-3-5-13(15)11-16/h3-10H,11H2,1-2H3
InChIKeySPLUFCNFHVVTRG-UHFFFAOYSA-N
XLogP4.16
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)phenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-(chloromethyl)phenyl]-N,N-dimethylaniline (CID 43840308) is 4-[2-(chloromethyl)phenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-(chloromethyl)phenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-(chloromethyl)phenyl]-N,N-dimethylaniline is CN(C)c1ccc(-c2ccccc2CCl)cc1.
What is the InChIKey of 4-[2-(chloromethyl)phenyl]-N,N-dimethylaniline?
The InChIKey is SPLUFCNFHVVTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN/c1-17(2)14-9-7-12(8-10-14)15-6-4-3-5-13(15)11-16/h3-10H,11H2,1-2H3.
What are the key properties of 4-[2-(chloromethyl)phenyl]-N,N-dimethylaniline?
4-[2-(chloromethyl)phenyl]-N,N-dimethylaniline has a molecular weight of 245.75 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)phenyl]-N,N-dimethylaniline is sourced from PubChem (CID 43840308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).