1-[2-(4-aminobutan-2-yl)phenyl]-3-methylimidazol-2-one

C14H19N3O — CID 117365694

IUPAC1-[2-(4-aminobutan-2-yl)phenyl]-3-methylimidazol-2-one
SMILESCC(CCN)c1ccccc1-n1ccn(C)c1=O
InChIInChI=1S/C14H19N3O/c1-11(7-8-15)12-5-3-4-6-13(12)17-10-9-16(2)14(17)18/h3-6,9-11H,7-8,15H2,1-2H3
InChIKeyISMUSJBZSBMONY-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.63
Rot. Bonds4

About 1-[2-(4-aminobutan-2-yl)phenyl]-3-methylimidazol-2-one

1-[2-(4-aminobutan-2-yl)phenyl]-3-methylimidazol-2-one (PubChem CID 117365694) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 1-[2-(4-aminobutan-2-yl)phenyl]-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-[2-(4-aminobutan-2-yl)phenyl]-3-methylimidazol-2-one
PubChem CID117365694
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name1-[2-(4-aminobutan-2-yl)phenyl]-3-methylimidazol-2-one
SMILESCC(CCN)c1ccccc1-n1ccn(C)c1=O
InChIInChI=1S/C14H19N3O/c1-11(7-8-15)12-5-3-4-6-13(12)17-10-9-16(2)14(17)18/h3-6,9-11H,7-8,15H2,1-2H3
InChIKeyISMUSJBZSBMONY-UHFFFAOYSA-N
XLogP1.63
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-aminobutan-2-yl)phenyl]-3-methylimidazol-2-one?
The IUPAC name of 1-[2-(4-aminobutan-2-yl)phenyl]-3-methylimidazol-2-one (CID 117365694) is 1-[2-(4-aminobutan-2-yl)phenyl]-3-methylimidazol-2-one.
What is the SMILES notation for 1-[2-(4-aminobutan-2-yl)phenyl]-3-methylimidazol-2-one?
The canonical SMILES for 1-[2-(4-aminobutan-2-yl)phenyl]-3-methylimidazol-2-one is CC(CCN)c1ccccc1-n1ccn(C)c1=O.
What is the InChIKey of 1-[2-(4-aminobutan-2-yl)phenyl]-3-methylimidazol-2-one?
The InChIKey is ISMUSJBZSBMONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-11(7-8-15)12-5-3-4-6-13(12)17-10-9-16(2)14(17)18/h3-6,9-11H,7-8,15H2,1-2H3.
What are the key properties of 1-[2-(4-aminobutan-2-yl)phenyl]-3-methylimidazol-2-one?
1-[2-(4-aminobutan-2-yl)phenyl]-3-methylimidazol-2-one has a molecular weight of 245.33 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-aminobutan-2-yl)phenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 117365694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).