methyl 2-[4-(propylaminomethyl)imidazol-1-yl]acetate

C10H17N3O2 — CID 106719124

IUPACmethyl 2-[4-(propylaminomethyl)imidazol-1-yl]acetate
SMILESCCCNCc1cn(CC(=O)OC)cn1
InChIInChI=1S/C10H17N3O2/c1-3-4-11-5-9-6-13(8-12-9)7-10(14)15-2/h6,8,11H,3-5,7H2,1-2H3
InChIKeyCBCADHSWOCSGJJ-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.56
Rot. Bonds6

About methyl 2-[4-(propylaminomethyl)imidazol-1-yl]acetate

methyl 2-[4-(propylaminomethyl)imidazol-1-yl]acetate (PubChem CID 106719124) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is methyl 2-[4-(propylaminomethyl)imidazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(propylaminomethyl)imidazol-1-yl]acetate
PubChem CID106719124
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Namemethyl 2-[4-(propylaminomethyl)imidazol-1-yl]acetate
SMILESCCCNCc1cn(CC(=O)OC)cn1
InChIInChI=1S/C10H17N3O2/c1-3-4-11-5-9-6-13(8-12-9)7-10(14)15-2/h6,8,11H,3-5,7H2,1-2H3
InChIKeyCBCADHSWOCSGJJ-UHFFFAOYSA-N
XLogP0.56
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(2-methoxyethyl)imidazol-4-yl]methyl]propan-1-amine
CID 106719021
N-cyclopropyl-N-ethyl-2-[4-(propylaminomethyl)imidazol-1-yl]acetamide
CID 106719093
methyl 3-[4-(ethylaminomethyl)imidazol-1-yl]propanoate
CID 106718603
5-[4-(propylaminomethyl)imidazol-1-yl]pentanamide
CID 114281742
N-(2-methoxyethyl)-2-[4-[(2-methoxyethylamino)methyl]imidazol-1-yl]acetamide
CID 106720510
methyl 2-(4-aminoimidazol-1-yl)acetate
CID 11789438
N-[[1-[3-(2-methoxyethoxy)propyl]imidazol-4-yl]methyl]propan-1-amine
CID 106719077
methyl 4-[4-[(2-methoxyethylamino)methyl]imidazol-1-yl]butanoate
CID 106720528
3-[4-(propylaminomethyl)imidazol-1-yl]propane-1,2-diol
CID 106719229
2-[4-[(2-methoxyethylamino)methyl]imidazol-1-yl]-N-(3-methoxypropyl)acetamide
CID 106720364
N-[[1-[2-(dimethylamino)ethyl]imidazol-4-yl]methyl]propan-1-amine
CID 106719181
N-[[1-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine
CID 106719188

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(propylaminomethyl)imidazol-1-yl]acetate?
The IUPAC name of methyl 2-[4-(propylaminomethyl)imidazol-1-yl]acetate (CID 106719124) is methyl 2-[4-(propylaminomethyl)imidazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(propylaminomethyl)imidazol-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(propylaminomethyl)imidazol-1-yl]acetate is CCCNCc1cn(CC(=O)OC)cn1.
What is the InChIKey of methyl 2-[4-(propylaminomethyl)imidazol-1-yl]acetate?
The InChIKey is CBCADHSWOCSGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-3-4-11-5-9-6-13(8-12-9)7-10(14)15-2/h6,8,11H,3-5,7H2,1-2H3.
What are the key properties of methyl 2-[4-(propylaminomethyl)imidazol-1-yl]acetate?
methyl 2-[4-(propylaminomethyl)imidazol-1-yl]acetate has a molecular weight of 211.26 g/mol, XLogP of 0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(propylaminomethyl)imidazol-1-yl]acetate is sourced from PubChem (CID 106719124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).