2,2-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]propanoic acid

C10H17N3O2 — CID 79623973

IUPAC2,2-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]propanoic acid
SMILESCn1ccnc1CNCC(C)(C)C(=O)O
InChIInChI=1S/C10H17N3O2/c1-10(2,9(14)15)7-11-6-8-12-4-5-13(8)3/h4-5,11H,6-7H2,1-3H3,(H,14,15)
InChIKeyJYJVORGVRKWJQP-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.62
Rot. Bonds5

About 2,2-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]propanoic acid

2,2-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]propanoic acid (PubChem CID 79623973) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]propanoic acid
PubChem CID79623973
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name2,2-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]propanoic acid
SMILESCn1ccnc1CNCC(C)(C)C(=O)O
InChIInChI=1S/C10H17N3O2/c1-10(2,9(14)15)7-11-6-8-12-4-5-13(8)3/h4-5,11H,6-7H2,1-3H3,(H,14,15)
InChIKeyJYJVORGVRKWJQP-UHFFFAOYSA-N
XLogP0.62
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]propanoic acid (CID 79623973) is 2,2-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]propanoic acid is Cn1ccnc1CNCC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]propanoic acid?
The InChIKey is JYJVORGVRKWJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-10(2,9(14)15)7-11-6-8-12-4-5-13(8)3/h4-5,11H,6-7H2,1-3H3,(H,14,15).
What are the key properties of 2,2-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]propanoic acid?
2,2-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]propanoic acid has a molecular weight of 211.26 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]propanoic acid is sourced from PubChem (CID 79623973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).