methyl 2-[(3-propylimidazol-4-yl)methylamino]butanoate

C12H21N3O2 — CID 114283727

IUPACmethyl 2-[(3-propylimidazol-4-yl)methylamino]butanoate
SMILESCCCn1cncc1CNC(CC)C(=O)OC
InChIInChI=1S/C12H21N3O2/c1-4-6-15-9-13-7-10(15)8-14-11(5-2)12(16)17-3/h7,9,11,14H,4-6,8H2,1-3H3
InChIKeyVRBOKODZIYZNMI-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.33
Rot. Bonds7

About methyl 2-[(3-propylimidazol-4-yl)methylamino]butanoate

methyl 2-[(3-propylimidazol-4-yl)methylamino]butanoate (PubChem CID 114283727) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is methyl 2-[(3-propylimidazol-4-yl)methylamino]butanoate.

Molecular Properties

Compound Namemethyl 2-[(3-propylimidazol-4-yl)methylamino]butanoate
PubChem CID114283727
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Namemethyl 2-[(3-propylimidazol-4-yl)methylamino]butanoate
SMILESCCCn1cncc1CNC(CC)C(=O)OC
InChIInChI=1S/C12H21N3O2/c1-4-6-15-9-13-7-10(15)8-14-11(5-2)12(16)17-3/h7,9,11,14H,4-6,8H2,1-3H3
InChIKeyVRBOKODZIYZNMI-UHFFFAOYSA-N
XLogP1.33
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-propylimidazol-4-yl)methylamino]butanoate?
The IUPAC name of methyl 2-[(3-propylimidazol-4-yl)methylamino]butanoate (CID 114283727) is methyl 2-[(3-propylimidazol-4-yl)methylamino]butanoate.
What is the SMILES notation for methyl 2-[(3-propylimidazol-4-yl)methylamino]butanoate?
The canonical SMILES for methyl 2-[(3-propylimidazol-4-yl)methylamino]butanoate is CCCn1cncc1CNC(CC)C(=O)OC.
What is the InChIKey of methyl 2-[(3-propylimidazol-4-yl)methylamino]butanoate?
The InChIKey is VRBOKODZIYZNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-4-6-15-9-13-7-10(15)8-14-11(5-2)12(16)17-3/h7,9,11,14H,4-6,8H2,1-3H3.
What are the key properties of methyl 2-[(3-propylimidazol-4-yl)methylamino]butanoate?
methyl 2-[(3-propylimidazol-4-yl)methylamino]butanoate has a molecular weight of 239.32 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-propylimidazol-4-yl)methylamino]butanoate is sourced from PubChem (CID 114283727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).