3-methyl-2-(2-methylimidazol-1-yl)-1-phenylbutan-1-amine

C15H21N3 — CID 16784760

IUPAC3-methyl-2-(2-methylimidazol-1-yl)-1-phenylbutan-1-amine
SMILESCc1nccn1C(C(C)C)C(N)c1ccccc1
InChIInChI=1S/C15H21N3/c1-11(2)15(18-10-9-17-12(18)3)14(16)13-7-5-4-6-8-13/h4-11,14-15H,16H2,1-3H3
InChIKeyCMFKOKXVNHLVAI-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.09
Rot. Bonds4

About 3-methyl-2-(2-methylimidazol-1-yl)-1-phenylbutan-1-amine

3-methyl-2-(2-methylimidazol-1-yl)-1-phenylbutan-1-amine (PubChem CID 16784760) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-methyl-2-(2-methylimidazol-1-yl)-1-phenylbutan-1-amine.

Molecular Properties

Compound Name3-methyl-2-(2-methylimidazol-1-yl)-1-phenylbutan-1-amine
PubChem CID16784760
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name3-methyl-2-(2-methylimidazol-1-yl)-1-phenylbutan-1-amine
SMILESCc1nccn1C(C(C)C)C(N)c1ccccc1
InChIInChI=1S/C15H21N3/c1-11(2)15(18-10-9-17-12(18)3)14(16)13-7-5-4-6-8-13/h4-11,14-15H,16H2,1-3H3
InChIKeyCMFKOKXVNHLVAI-UHFFFAOYSA-N
XLogP3.09
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-methylimidazol-1-yl)-1-phenylbutan-1-amine?
The IUPAC name of 3-methyl-2-(2-methylimidazol-1-yl)-1-phenylbutan-1-amine (CID 16784760) is 3-methyl-2-(2-methylimidazol-1-yl)-1-phenylbutan-1-amine.
What is the SMILES notation for 3-methyl-2-(2-methylimidazol-1-yl)-1-phenylbutan-1-amine?
The canonical SMILES for 3-methyl-2-(2-methylimidazol-1-yl)-1-phenylbutan-1-amine is Cc1nccn1C(C(C)C)C(N)c1ccccc1.
What is the InChIKey of 3-methyl-2-(2-methylimidazol-1-yl)-1-phenylbutan-1-amine?
The InChIKey is CMFKOKXVNHLVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-11(2)15(18-10-9-17-12(18)3)14(16)13-7-5-4-6-8-13/h4-11,14-15H,16H2,1-3H3.
What are the key properties of 3-methyl-2-(2-methylimidazol-1-yl)-1-phenylbutan-1-amine?
3-methyl-2-(2-methylimidazol-1-yl)-1-phenylbutan-1-amine has a molecular weight of 243.35 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-methylimidazol-1-yl)-1-phenylbutan-1-amine is sourced from PubChem (CID 16784760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).