2-[2-[(2-methylpropylamino)methyl]imidazol-1-yl]butanoic acid

C12H21N3O2 — CID 66403064

IUPAC2-[2-[(2-methylpropylamino)methyl]imidazol-1-yl]butanoic acid
SMILESCCC(C(=O)O)n1ccnc1CNCC(C)C
InChIInChI=1S/C12H21N3O2/c1-4-10(12(16)17)15-6-5-14-11(15)8-13-7-9(2)3/h5-6,9-10,13H,4,7-8H2,1-3H3,(H,16,17)
InChIKeyJKZVYVVEBFWTNS-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.66
Rot. Bonds7

About 2-[2-[(2-methylpropylamino)methyl]imidazol-1-yl]butanoic acid

2-[2-[(2-methylpropylamino)methyl]imidazol-1-yl]butanoic acid (PubChem CID 66403064) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-[2-[(2-methylpropylamino)methyl]imidazol-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[2-[(2-methylpropylamino)methyl]imidazol-1-yl]butanoic acid
PubChem CID66403064
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name2-[2-[(2-methylpropylamino)methyl]imidazol-1-yl]butanoic acid
SMILESCCC(C(=O)O)n1ccnc1CNCC(C)C
InChIInChI=1S/C12H21N3O2/c1-4-10(12(16)17)15-6-5-14-11(15)8-13-7-9(2)3/h5-6,9-10,13H,4,7-8H2,1-3H3,(H,16,17)
InChIKeyJKZVYVVEBFWTNS-UHFFFAOYSA-N
XLogP1.66
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-[(2-methylpropylamino)methyl]imidazol-1-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropylamino)methyl]imidazol-1-yl]butanoic acid?
The IUPAC name of 2-[2-[(2-methylpropylamino)methyl]imidazol-1-yl]butanoic acid (CID 66403064) is 2-[2-[(2-methylpropylamino)methyl]imidazol-1-yl]butanoic acid.
What is the SMILES notation for 2-[2-[(2-methylpropylamino)methyl]imidazol-1-yl]butanoic acid?
The canonical SMILES for 2-[2-[(2-methylpropylamino)methyl]imidazol-1-yl]butanoic acid is CCC(C(=O)O)n1ccnc1CNCC(C)C.
What is the InChIKey of 2-[2-[(2-methylpropylamino)methyl]imidazol-1-yl]butanoic acid?
The InChIKey is JKZVYVVEBFWTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-4-10(12(16)17)15-6-5-14-11(15)8-13-7-9(2)3/h5-6,9-10,13H,4,7-8H2,1-3H3,(H,16,17).
What are the key properties of 2-[2-[(2-methylpropylamino)methyl]imidazol-1-yl]butanoic acid?
2-[2-[(2-methylpropylamino)methyl]imidazol-1-yl]butanoic acid has a molecular weight of 239.32 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpropylamino)methyl]imidazol-1-yl]butanoic acid is sourced from PubChem (CID 66403064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).