1-[2-amino-2-(3-methylphenyl)ethyl]-3-methylimidazol-2-one

C13H17N3O — CID 80580349

IUPAC1-[2-amino-2-(3-methylphenyl)ethyl]-3-methylimidazol-2-one
SMILESCc1cccc(C(N)Cn2ccn(C)c2=O)c1
InChIInChI=1S/C13H17N3O/c1-10-4-3-5-11(8-10)12(14)9-16-7-6-15(2)13(16)17/h3-8,12H,9,14H2,1-2H3
InChIKeyRVLLLTVBWNOKFZ-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.20
Rot. Bonds3

About 1-[2-amino-2-(3-methylphenyl)ethyl]-3-methylimidazol-2-one

1-[2-amino-2-(3-methylphenyl)ethyl]-3-methylimidazol-2-one (PubChem CID 80580349) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-[2-amino-2-(3-methylphenyl)ethyl]-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-[2-amino-2-(3-methylphenyl)ethyl]-3-methylimidazol-2-one
PubChem CID80580349
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name1-[2-amino-2-(3-methylphenyl)ethyl]-3-methylimidazol-2-one
SMILESCc1cccc(C(N)Cn2ccn(C)c2=O)c1
InChIInChI=1S/C13H17N3O/c1-10-4-3-5-11(8-10)12(14)9-16-7-6-15(2)13(16)17/h3-8,12H,9,14H2,1-2H3
InChIKeyRVLLLTVBWNOKFZ-UHFFFAOYSA-N
XLogP1.20
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-amino-2-(3-methoxyphenyl)ethyl]-3-methylimidazol-2-one
CID 80580468
1-[2-amino-2-(4-methoxyphenyl)ethyl]-3-methylimidazol-2-one
CID 80581913
1-(3-methylphenyl)-2-(2-propan-2-ylimidazol-1-yl)ethanamine
CID 61308181
1-[(2S)-2-aminopropyl]-3-methylimidazol-2-one
CID 103934874
1-[2-amino-2-(4-methylphenyl)ethyl]-3-propylimidazol-2-one
CID 80581654
1-[2-(methylamino)-2-(3-methylphenyl)ethyl]-3-propylimidazol-2-one
CID 80581733
2-[2-amino-2-(3-methylphenyl)ethyl]-5-[ethyl(methyl)amino]pyridazin-3-one
CID 114394810
(1S)-1-(3-methylphenyl)butane-1,4-diamine
CID 171229474
2-(2,6-dimethylmorpholin-4-yl)-1-(3-methylphenyl)ethanamine
CID 61310482
1-[2-(2,5-dimethylphenyl)-2-(ethylamino)ethyl]-3-methylimidazol-2-one
CID 80580469
(1R)-1-(3-methylphenyl)pentane-1,5-diamine
CID 171209871
(1R)-3-fluoro-1-(3-methylphenyl)propan-1-amine;hydrochloride
CID 171209882

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-2-(3-methylphenyl)ethyl]-3-methylimidazol-2-one?
The IUPAC name of 1-[2-amino-2-(3-methylphenyl)ethyl]-3-methylimidazol-2-one (CID 80580349) is 1-[2-amino-2-(3-methylphenyl)ethyl]-3-methylimidazol-2-one.
What is the SMILES notation for 1-[2-amino-2-(3-methylphenyl)ethyl]-3-methylimidazol-2-one?
The canonical SMILES for 1-[2-amino-2-(3-methylphenyl)ethyl]-3-methylimidazol-2-one is Cc1cccc(C(N)Cn2ccn(C)c2=O)c1.
What is the InChIKey of 1-[2-amino-2-(3-methylphenyl)ethyl]-3-methylimidazol-2-one?
The InChIKey is RVLLLTVBWNOKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-10-4-3-5-11(8-10)12(14)9-16-7-6-15(2)13(16)17/h3-8,12H,9,14H2,1-2H3.
What are the key properties of 1-[2-amino-2-(3-methylphenyl)ethyl]-3-methylimidazol-2-one?
1-[2-amino-2-(3-methylphenyl)ethyl]-3-methylimidazol-2-one has a molecular weight of 231.30 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-2-(3-methylphenyl)ethyl]-3-methylimidazol-2-one is sourced from PubChem (CID 80580349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).