2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]butan-2-amine

C13H16ClN3 — CID 79811408

IUPAC2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]butan-2-amine
SMILESCCC(C)(N)c1ncc(-c2ccccc2Cl)[nH]1
InChIInChI=1S/C13H16ClN3/c1-3-13(2,15)12-16-8-11(17-12)9-6-4-5-7-10(9)14/h4-8H,3,15H2,1-2H3,(H,16,17)
InChIKeyPHQVHXLBLMCWSB-UHFFFAOYSA-N
MW249.75 g/mol
LogP3.31
Rot. Bonds3

About 2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]butan-2-amine

2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]butan-2-amine (PubChem CID 79811408) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is 2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]butan-2-amine.

Molecular Properties

Compound Name2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]butan-2-amine
PubChem CID79811408
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC Name2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]butan-2-amine
SMILESCCC(C)(N)c1ncc(-c2ccccc2Cl)[nH]1
InChIInChI=1S/C13H16ClN3/c1-3-13(2,15)12-16-8-11(17-12)9-6-4-5-7-10(9)14/h4-8H,3,15H2,1-2H3,(H,16,17)
InChIKeyPHQVHXLBLMCWSB-UHFFFAOYSA-N
XLogP3.31
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]butan-2-amine?
The IUPAC name of 2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]butan-2-amine (CID 79811408) is 2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]butan-2-amine.
What is the SMILES notation for 2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]butan-2-amine?
The canonical SMILES for 2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]butan-2-amine is CCC(C)(N)c1ncc(-c2ccccc2Cl)[nH]1.
What is the InChIKey of 2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]butan-2-amine?
The InChIKey is PHQVHXLBLMCWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-3-13(2,15)12-16-8-11(17-12)9-6-4-5-7-10(9)14/h4-8H,3,15H2,1-2H3,(H,16,17).
What are the key properties of 2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]butan-2-amine?
2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]butan-2-amine has a molecular weight of 249.75 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]butan-2-amine is sourced from PubChem (CID 79811408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).