methyl 2-(aminomethyl)-3-(3-propylimidazol-4-yl)propanoate

C11H19N3O2 — CID 66130533

IUPACmethyl 2-(aminomethyl)-3-(3-propylimidazol-4-yl)propanoate
SMILESCCCn1cncc1CC(CN)C(=O)OC
InChIInChI=1S/C11H19N3O2/c1-3-4-14-8-13-7-10(14)5-9(6-12)11(15)16-2/h7-9H,3-6,12H2,1-2H3
InChIKeyOHQWTKRVQNQVLF-UHFFFAOYSA-N
MW225.29 g/mol
LogP0.58
Rot. Bonds6

About methyl 2-(aminomethyl)-3-(3-propylimidazol-4-yl)propanoate

methyl 2-(aminomethyl)-3-(3-propylimidazol-4-yl)propanoate (PubChem CID 66130533) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-3-(3-propylimidazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-3-(3-propylimidazol-4-yl)propanoate
PubChem CID66130533
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Namemethyl 2-(aminomethyl)-3-(3-propylimidazol-4-yl)propanoate
SMILESCCCn1cncc1CC(CN)C(=O)OC
InChIInChI=1S/C11H19N3O2/c1-3-4-14-8-13-7-10(14)5-9(6-12)11(15)16-2/h7-9H,3-6,12H2,1-2H3
InChIKeyOHQWTKRVQNQVLF-UHFFFAOYSA-N
XLogP0.58
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(aminomethyl)-3-(3-methylimidazol-4-yl)propanoate
CID 66117010
(2S)-2-amino-3-(3-propylimidazol-4-yl)propanoic acid
CID 54225588
methyl 2-[(3-propylimidazol-4-yl)methylamino]butanoate
CID 114283727
methyl (2S)-3-methyl-2-[(3-propylimidazol-4-yl)methylamino]butanoate
CID 66130342
methyl 2-methyl-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoate
CID 66152824
3-methyl-1-(3-propylimidazol-4-yl)butan-2-amine
CID 115347460
2-(aminomethyl)-N-cyclopropyl-3-(3-ethylimidazol-4-yl)propanamide
CID 66135433
methyl 2-(butan-2-ylamino)-2-(3-propylimidazol-4-yl)acetate
CID 66131426
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-propylimidazol-4-yl)propanoic acid
CID 66132929
N-propan-2-yl-2-[(3-propylimidazol-4-yl)methylamino]acetamide
CID 66132937
methyl 4-[(3-propylimidazol-4-yl)methylamino]benzoate
CID 66132729
methyl 2-(aminomethyl)-3-(1,5-dimethylpyrazol-4-yl)propanoate
CID 79583522

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-3-(3-propylimidazol-4-yl)propanoate?
The IUPAC name of methyl 2-(aminomethyl)-3-(3-propylimidazol-4-yl)propanoate (CID 66130533) is methyl 2-(aminomethyl)-3-(3-propylimidazol-4-yl)propanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-3-(3-propylimidazol-4-yl)propanoate?
The canonical SMILES for methyl 2-(aminomethyl)-3-(3-propylimidazol-4-yl)propanoate is CCCn1cncc1CC(CN)C(=O)OC.
What is the InChIKey of methyl 2-(aminomethyl)-3-(3-propylimidazol-4-yl)propanoate?
The InChIKey is OHQWTKRVQNQVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-3-4-14-8-13-7-10(14)5-9(6-12)11(15)16-2/h7-9H,3-6,12H2,1-2H3.
What are the key properties of methyl 2-(aminomethyl)-3-(3-propylimidazol-4-yl)propanoate?
methyl 2-(aminomethyl)-3-(3-propylimidazol-4-yl)propanoate has a molecular weight of 225.29 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-3-(3-propylimidazol-4-yl)propanoate is sourced from PubChem (CID 66130533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).