[3-[(1-tert-butylimidazol-4-yl)methylamino]phenyl]methyl acetate

C17H23N3O2 — CID 127255546

IUPAC[3-[(1-tert-butylimidazol-4-yl)methylamino]phenyl]methyl acetate
SMILESCC(=O)OCc1cccc(NCc2cn(C(C)(C)C)cn2)c1
InChIInChI=1S/C17H23N3O2/c1-13(21)22-11-14-6-5-7-15(8-14)18-9-16-10-20(12-19-16)17(2,3)4/h5-8,10,12,18H,9,11H2,1-4H3
InChIKeyZOBYJUOIBHBLFH-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.31
Rot. Bonds5

About [3-[(1-tert-butylimidazol-4-yl)methylamino]phenyl]methyl acetate

[3-[(1-tert-butylimidazol-4-yl)methylamino]phenyl]methyl acetate (PubChem CID 127255546) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is [3-[(1-tert-butylimidazol-4-yl)methylamino]phenyl]methyl acetate.

Molecular Properties

Compound Name[3-[(1-tert-butylimidazol-4-yl)methylamino]phenyl]methyl acetate
PubChem CID127255546
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name[3-[(1-tert-butylimidazol-4-yl)methylamino]phenyl]methyl acetate
SMILESCC(=O)OCc1cccc(NCc2cn(C(C)(C)C)cn2)c1
InChIInChI=1S/C17H23N3O2/c1-13(21)22-11-14-6-5-7-15(8-14)18-9-16-10-20(12-19-16)17(2,3)4/h5-8,10,12,18H,9,11H2,1-4H3
InChIKeyZOBYJUOIBHBLFH-UHFFFAOYSA-N
XLogP3.31
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[(1-tert-butylimidazol-4-yl)methylamino]phenyl]methyl acetate?
The IUPAC name of [3-[(1-tert-butylimidazol-4-yl)methylamino]phenyl]methyl acetate (CID 127255546) is [3-[(1-tert-butylimidazol-4-yl)methylamino]phenyl]methyl acetate.
What is the SMILES notation for [3-[(1-tert-butylimidazol-4-yl)methylamino]phenyl]methyl acetate?
The canonical SMILES for [3-[(1-tert-butylimidazol-4-yl)methylamino]phenyl]methyl acetate is CC(=O)OCc1cccc(NCc2cn(C(C)(C)C)cn2)c1.
What is the InChIKey of [3-[(1-tert-butylimidazol-4-yl)methylamino]phenyl]methyl acetate?
The InChIKey is ZOBYJUOIBHBLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-13(21)22-11-14-6-5-7-15(8-14)18-9-16-10-20(12-19-16)17(2,3)4/h5-8,10,12,18H,9,11H2,1-4H3.
What are the key properties of [3-[(1-tert-butylimidazol-4-yl)methylamino]phenyl]methyl acetate?
[3-[(1-tert-butylimidazol-4-yl)methylamino]phenyl]methyl acetate has a molecular weight of 301.39 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1-tert-butylimidazol-4-yl)methylamino]phenyl]methyl acetate is sourced from PubChem (CID 127255546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).