4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]butanoic acid

C10H17N3O2 — CID 66117382

IUPAC4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]butanoic acid
SMILESCN(CCCC(=O)O)Cc1cncn1C
InChIInChI=1S/C10H17N3O2/c1-12(5-3-4-10(14)15)7-9-6-11-8-13(9)2/h6,8H,3-5,7H2,1-2H3,(H,14,15)
InChIKeyCFTPLNKZBMLTPW-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.72
Rot. Bonds6

About 4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]butanoic acid

4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]butanoic acid (PubChem CID 66117382) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is 4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]butanoic acid
PubChem CID66117382
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]butanoic acid
SMILESCN(CCCC(=O)O)Cc1cncn1C
InChIInChI=1S/C10H17N3O2/c1-12(5-3-4-10(14)15)7-9-6-11-8-13(9)2/h6,8H,3-5,7H2,1-2H3,(H,14,15)
InChIKeyCFTPLNKZBMLTPW-UHFFFAOYSA-N
XLogP0.72
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[methyl-[(3-methylimidazol-4-yl)methyl]amino]propanoate
CID 66141760
2-[carboxymethyl-[(3-methylimidazol-4-yl)methyl]amino]acetic acid
CID 66116320
1-[methyl-[(3-methylimidazol-4-yl)methyl]amino]propan-2-ol
CID 66141772
4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]butanoic acid
CID 61442435
2-[(3-methylimidazol-4-yl)methyl-prop-2-enylamino]acetic acid
CID 79276878
5-[1-[(3-methylimidazol-4-yl)methyl]triazol-4-yl]pentanoic acid
CID 104538867
4-[methyl(pyrimidin-2-ylmethyl)amino]butanoic acid
CID 62698830
5-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pentanoic acid
CID 61442340
4-[(5-bromo-3-pyridinyl)methyl-methylamino]butanoic acid
CID 115741272
4-[methyl-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]butanoic acid
CID 119998435
3-[1-[(3-methylimidazol-4-yl)methyl]triazol-4-yl]propanoic acid
CID 107461013
6-[(3-methylimidazole-4-carbonyl)amino]hexanoic acid
CID 103510365

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]butanoic acid?
The IUPAC name of 4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]butanoic acid (CID 66117382) is 4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]butanoic acid.
What is the SMILES notation for 4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]butanoic acid?
The canonical SMILES for 4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]butanoic acid is CN(CCCC(=O)O)Cc1cncn1C.
What is the InChIKey of 4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]butanoic acid?
The InChIKey is CFTPLNKZBMLTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-12(5-3-4-10(14)15)7-9-6-11-8-13(9)2/h6,8H,3-5,7H2,1-2H3,(H,14,15).
What are the key properties of 4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]butanoic acid?
4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]butanoic acid has a molecular weight of 211.26 g/mol, XLogP of 0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]butanoic acid is sourced from PubChem (CID 66117382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).