N-[2-(chloromethyl)phenyl]-1-methylimidazol-2-amine

C11H12ClN3 — CID 65027388

IUPACN-[2-(chloromethyl)phenyl]-1-methylimidazol-2-amine
SMILESCn1ccnc1Nc1ccccc1CCl
InChIInChI=1S/C11H12ClN3/c1-15-7-6-13-11(15)14-10-5-3-2-4-9(10)8-12/h2-7H,8H2,1H3,(H,13,14)
InChIKeyKEJSTFWNTBVIJY-UHFFFAOYSA-N
MW221.69 g/mol
LogP2.90
Rot. Bonds3

About N-[2-(chloromethyl)phenyl]-1-methylimidazol-2-amine

N-[2-(chloromethyl)phenyl]-1-methylimidazol-2-amine (PubChem CID 65027388) has the molecular formula C11H12ClN3 and a molecular weight of 221.69 g/mol. Its IUPAC name is N-[2-(chloromethyl)phenyl]-1-methylimidazol-2-amine.

Molecular Properties

Compound NameN-[2-(chloromethyl)phenyl]-1-methylimidazol-2-amine
PubChem CID65027388
Molecular FormulaC11H12ClN3
Molecular Weight221.69 g/mol
Exact Mass221.07
IUPAC NameN-[2-(chloromethyl)phenyl]-1-methylimidazol-2-amine
SMILESCn1ccnc1Nc1ccccc1CCl
InChIInChI=1S/C11H12ClN3/c1-15-7-6-13-11(15)14-10-5-3-2-4-9(10)8-12/h2-7H,8H2,1H3,(H,13,14)
InChIKeyKEJSTFWNTBVIJY-UHFFFAOYSA-N
XLogP2.90
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-(chloromethyl)phenyl]-1-methylimidazol-2-amine?
The IUPAC name of N-[2-(chloromethyl)phenyl]-1-methylimidazol-2-amine (CID 65027388) is N-[2-(chloromethyl)phenyl]-1-methylimidazol-2-amine.
What is the SMILES notation for N-[2-(chloromethyl)phenyl]-1-methylimidazol-2-amine?
The canonical SMILES for N-[2-(chloromethyl)phenyl]-1-methylimidazol-2-amine is Cn1ccnc1Nc1ccccc1CCl.
What is the InChIKey of N-[2-(chloromethyl)phenyl]-1-methylimidazol-2-amine?
The InChIKey is KEJSTFWNTBVIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3/c1-15-7-6-13-11(15)14-10-5-3-2-4-9(10)8-12/h2-7H,8H2,1H3,(H,13,14).
What are the key properties of N-[2-(chloromethyl)phenyl]-1-methylimidazol-2-amine?
N-[2-(chloromethyl)phenyl]-1-methylimidazol-2-amine has a molecular weight of 221.69 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(chloromethyl)phenyl]-1-methylimidazol-2-amine is sourced from PubChem (CID 65027388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).