4-(chloromethyl)-N-ethyl-N,2-dimethylaniline

C11H16ClN — CID 62123149

IUPAC4-(chloromethyl)-N-ethyl-N,2-dimethylaniline
SMILESCCN(C)c1ccc(CCl)cc1C
InChIInChI=1S/C11H16ClN/c1-4-13(3)11-6-5-10(8-12)7-9(11)2/h5-7H,4,8H2,1-3H3
InChIKeyKKSBUDKJNQMPLA-UHFFFAOYSA-N
MW197.71 g/mol
LogP3.19
Rot. Bonds3

About 4-(chloromethyl)-N-ethyl-N,2-dimethylaniline

4-(chloromethyl)-N-ethyl-N,2-dimethylaniline (PubChem CID 62123149) has the molecular formula C11H16ClN and a molecular weight of 197.71 g/mol. Its IUPAC name is 4-(chloromethyl)-N-ethyl-N,2-dimethylaniline.

Molecular Properties

Compound Name4-(chloromethyl)-N-ethyl-N,2-dimethylaniline
PubChem CID62123149
Molecular FormulaC11H16ClN
Molecular Weight197.71 g/mol
Exact Mass197.10
IUPAC Name4-(chloromethyl)-N-ethyl-N,2-dimethylaniline
SMILESCCN(C)c1ccc(CCl)cc1C
InChIInChI=1S/C11H16ClN/c1-4-13(3)11-6-5-10(8-12)7-9(11)2/h5-7H,4,8H2,1-3H3
InChIKeyKKSBUDKJNQMPLA-UHFFFAOYSA-N
XLogP3.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.71
LogP ≤ 53.19
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-(chloromethyl)-N-ethyl-N,2-dimethylaniline?
The IUPAC name of 4-(chloromethyl)-N-ethyl-N,2-dimethylaniline (CID 62123149) is 4-(chloromethyl)-N-ethyl-N,2-dimethylaniline.
What is the SMILES notation for 4-(chloromethyl)-N-ethyl-N,2-dimethylaniline?
The canonical SMILES for 4-(chloromethyl)-N-ethyl-N,2-dimethylaniline is CCN(C)c1ccc(CCl)cc1C.
What is the InChIKey of 4-(chloromethyl)-N-ethyl-N,2-dimethylaniline?
The InChIKey is KKSBUDKJNQMPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN/c1-4-13(3)11-6-5-10(8-12)7-9(11)2/h5-7H,4,8H2,1-3H3.
What are the key properties of 4-(chloromethyl)-N-ethyl-N,2-dimethylaniline?
4-(chloromethyl)-N-ethyl-N,2-dimethylaniline has a molecular weight of 197.71 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-ethyl-N,2-dimethylaniline is sourced from PubChem (CID 62123149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).