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

C15H16ClN — CID 55220939

IUPACN-[4-(chloromethyl)phenyl]-N,4-dimethylaniline
SMILESCc1ccc(N(C)c2ccc(CCl)cc2)cc1
InChIInChI=1S/C15H16ClN/c1-12-3-7-14(8-4-12)17(2)15-9-5-13(11-16)6-10-15/h3-10H,11H2,1-2H3
InChIKeyLQTDMKLRWUXTME-UHFFFAOYSA-N
MW245.75 g/mol
LogP4.50
Rot. Bonds3

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

N-[4-(chloromethyl)phenyl]-N,4-dimethylaniline (PubChem CID 55220939) has the molecular formula C15H16ClN and a molecular weight of 245.75 g/mol. Its IUPAC name is N-[4-(chloromethyl)phenyl]-N,4-dimethylaniline.

Molecular Properties

Compound NameN-[4-(chloromethyl)phenyl]-N,4-dimethylaniline
PubChem CID55220939
Molecular FormulaC15H16ClN
Molecular Weight245.75 g/mol
Exact Mass245.10
IUPAC NameN-[4-(chloromethyl)phenyl]-N,4-dimethylaniline
SMILESCc1ccc(N(C)c2ccc(CCl)cc2)cc1
InChIInChI=1S/C15H16ClN/c1-12-3-7-14(8-4-12)17(2)15-9-5-13(11-16)6-10-15/h3-10H,11H2,1-2H3
InChIKeyLQTDMKLRWUXTME-UHFFFAOYSA-N
XLogP4.50
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 ≤ 54.50
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 N-[4-(chloromethyl)phenyl]-N,4-dimethylaniline?
The IUPAC name of N-[4-(chloromethyl)phenyl]-N,4-dimethylaniline (CID 55220939) is N-[4-(chloromethyl)phenyl]-N,4-dimethylaniline.
What is the SMILES notation for N-[4-(chloromethyl)phenyl]-N,4-dimethylaniline?
The canonical SMILES for N-[4-(chloromethyl)phenyl]-N,4-dimethylaniline is Cc1ccc(N(C)c2ccc(CCl)cc2)cc1.
What is the InChIKey of N-[4-(chloromethyl)phenyl]-N,4-dimethylaniline?
The InChIKey is LQTDMKLRWUXTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN/c1-12-3-7-14(8-4-12)17(2)15-9-5-13(11-16)6-10-15/h3-10H,11H2,1-2H3.
What are the key properties of N-[4-(chloromethyl)phenyl]-N,4-dimethylaniline?
N-[4-(chloromethyl)phenyl]-N,4-dimethylaniline has a molecular weight of 245.75 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)phenyl]-N,4-dimethylaniline is sourced from PubChem (CID 55220939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).