methyl 4-(1H-imidazol-5-ylmethylamino)butanoate

C9H15N3O2 — CID 62763202

IUPACmethyl 4-(1H-imidazol-5-ylmethylamino)butanoate
SMILESCOC(=O)CCCNCc1cnc[nH]1
InChIInChI=1S/C9H15N3O2/c1-14-9(13)3-2-4-10-5-8-6-11-7-12-8/h6-7,10H,2-5H2,1H3,(H,11,12)
InChIKeyJOXPBQCEOCRZFY-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.45
Rot. Bonds6

About methyl 4-(1H-imidazol-5-ylmethylamino)butanoate

methyl 4-(1H-imidazol-5-ylmethylamino)butanoate (PubChem CID 62763202) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is methyl 4-(1H-imidazol-5-ylmethylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(1H-imidazol-5-ylmethylamino)butanoate
PubChem CID62763202
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Namemethyl 4-(1H-imidazol-5-ylmethylamino)butanoate
SMILESCOC(=O)CCCNCc1cnc[nH]1
InChIInChI=1S/C9H15N3O2/c1-14-9(13)3-2-4-10-5-8-6-11-7-12-8/h6-7,10H,2-5H2,1H3,(H,11,12)
InChIKeyJOXPBQCEOCRZFY-UHFFFAOYSA-N
XLogP0.45
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 6-(1H-imidazol-5-yl)hexanoate
CID 151564733
ethyl 3-(1H-imidazol-5-ylmethylamino)propanoate
CID 62761064
N-(1H-imidazol-5-ylmethyl)-4-methoxybutan-1-amine
CID 62762848
methyl 4-[(2-methyl-1H-imidazol-5-yl)methylamino]butanoate
CID 62743472
N-cyclopropyl-4-(1H-imidazol-5-ylmethylamino)butanamide
CID 78921180
N-(1H-imidazol-5-ylmethyl)-5-methoxypentan-1-amine;hydrochloride
CID 115607731
3-fluoro-N-(1H-imidazol-5-ylmethyl)propan-1-amine
CID 115733016
N-(1H-imidazol-5-ylmethyl)-2-methylsulfonylethanamine
CID 62761589
N-[2-(1H-imidazol-5-ylmethylamino)ethyl]-2,2-dimethylpropanamide
CID 115615526
2-[2-(1H-imidazol-5-ylmethylamino)ethoxy]acetamide
CID 106235178
methyl 3-[2-(1H-imidazol-5-yl)ethylsulfamoyl]propanoate
CID 65231275
N-(1H-imidazol-5-ylmethyl)-N'-(2-methoxyethyl)-N'-methylpropane-1,3-diamine;hydrochloride
CID 115607154

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1H-imidazol-5-ylmethylamino)butanoate?
The IUPAC name of methyl 4-(1H-imidazol-5-ylmethylamino)butanoate (CID 62763202) is methyl 4-(1H-imidazol-5-ylmethylamino)butanoate.
What is the SMILES notation for methyl 4-(1H-imidazol-5-ylmethylamino)butanoate?
The canonical SMILES for methyl 4-(1H-imidazol-5-ylmethylamino)butanoate is COC(=O)CCCNCc1cnc[nH]1.
What is the InChIKey of methyl 4-(1H-imidazol-5-ylmethylamino)butanoate?
The InChIKey is JOXPBQCEOCRZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-14-9(13)3-2-4-10-5-8-6-11-7-12-8/h6-7,10H,2-5H2,1H3,(H,11,12).
What are the key properties of methyl 4-(1H-imidazol-5-ylmethylamino)butanoate?
methyl 4-(1H-imidazol-5-ylmethylamino)butanoate has a molecular weight of 197.24 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1H-imidazol-5-ylmethylamino)butanoate is sourced from PubChem (CID 62763202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).