4-[4-(chloromethyl)-5-methyl-1H-imidazol-2-yl]-N,N-dimethylaniline

C13H16ClN3 — CID 59059175

IUPAC4-[4-(chloromethyl)-5-methyl-1H-imidazol-2-yl]-N,N-dimethylaniline
SMILESCc1[nH]c(-c2ccc(N(C)C)cc2)nc1CCl
InChIInChI=1S/C13H16ClN3/c1-9-12(8-14)16-13(15-9)10-4-6-11(7-5-10)17(2)3/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyPIDAPBJXPXIHBN-UHFFFAOYSA-N
MW249.75 g/mol
LogP3.19
Rot. Bonds3

About 4-[4-(chloromethyl)-5-methyl-1H-imidazol-2-yl]-N,N-dimethylaniline

4-[4-(chloromethyl)-5-methyl-1H-imidazol-2-yl]-N,N-dimethylaniline (PubChem CID 59059175) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is 4-[4-(chloromethyl)-5-methyl-1H-imidazol-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[4-(chloromethyl)-5-methyl-1H-imidazol-2-yl]-N,N-dimethylaniline
PubChem CID59059175
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC Name4-[4-(chloromethyl)-5-methyl-1H-imidazol-2-yl]-N,N-dimethylaniline
SMILESCc1[nH]c(-c2ccc(N(C)C)cc2)nc1CCl
InChIInChI=1S/C13H16ClN3/c1-9-12(8-14)16-13(15-9)10-4-6-11(7-5-10)17(2)3/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyPIDAPBJXPXIHBN-UHFFFAOYSA-N
XLogP3.19
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(chloromethyl)-5-methyl-1H-imidazol-2-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[4-(chloromethyl)-5-methyl-1H-imidazol-2-yl]-N,N-dimethylaniline (CID 59059175) is 4-[4-(chloromethyl)-5-methyl-1H-imidazol-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[4-(chloromethyl)-5-methyl-1H-imidazol-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[4-(chloromethyl)-5-methyl-1H-imidazol-2-yl]-N,N-dimethylaniline is Cc1[nH]c(-c2ccc(N(C)C)cc2)nc1CCl.
What is the InChIKey of 4-[4-(chloromethyl)-5-methyl-1H-imidazol-2-yl]-N,N-dimethylaniline?
The InChIKey is PIDAPBJXPXIHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-9-12(8-14)16-13(15-9)10-4-6-11(7-5-10)17(2)3/h4-7H,8H2,1-3H3,(H,15,16).
What are the key properties of 4-[4-(chloromethyl)-5-methyl-1H-imidazol-2-yl]-N,N-dimethylaniline?
4-[4-(chloromethyl)-5-methyl-1H-imidazol-2-yl]-N,N-dimethylaniline has a molecular weight of 249.75 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(chloromethyl)-5-methyl-1H-imidazol-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 59059175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).