methyl 2-(3-aminopropyl)-4,5-dihydro-1H-imidazole-5-carboxylate

C8H15N3O2 — CID 105441636

IUPACmethyl 2-(3-aminopropyl)-4,5-dihydro-1H-imidazole-5-carboxylate
SMILESCOC(=O)C1CN=C(CCCN)N1
InChIInChI=1S/C8H15N3O2/c1-13-8(12)6-5-10-7(11-6)3-2-4-9/h6H,2-5,9H2,1H3,(H,10,11)
InChIKeyOOGFRSPSYIKCTE-UHFFFAOYSA-N
MW185.23 g/mol
LogP-0.73
Rot. Bonds4

About methyl 2-(3-aminopropyl)-4,5-dihydro-1H-imidazole-5-carboxylate

methyl 2-(3-aminopropyl)-4,5-dihydro-1H-imidazole-5-carboxylate (PubChem CID 105441636) has the molecular formula C8H15N3O2 and a molecular weight of 185.23 g/mol. Its IUPAC name is methyl 2-(3-aminopropyl)-4,5-dihydro-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-aminopropyl)-4,5-dihydro-1H-imidazole-5-carboxylate
PubChem CID105441636
Molecular FormulaC8H15N3O2
Molecular Weight185.23 g/mol
Exact Mass185.12
IUPAC Namemethyl 2-(3-aminopropyl)-4,5-dihydro-1H-imidazole-5-carboxylate
SMILESCOC(=O)C1CN=C(CCCN)N1
InChIInChI=1S/C8H15N3O2/c1-13-8(12)6-5-10-7(11-6)3-2-4-9/h6H,2-5,9H2,1H3,(H,10,11)
InChIKeyOOGFRSPSYIKCTE-UHFFFAOYSA-N
XLogP-0.73
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-aminopropyl)-4,5-dihydro-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 2-(3-aminopropyl)-4,5-dihydro-1H-imidazole-5-carboxylate (CID 105441636) is methyl 2-(3-aminopropyl)-4,5-dihydro-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(3-aminopropyl)-4,5-dihydro-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 2-(3-aminopropyl)-4,5-dihydro-1H-imidazole-5-carboxylate is COC(=O)C1CN=C(CCCN)N1.
What is the InChIKey of methyl 2-(3-aminopropyl)-4,5-dihydro-1H-imidazole-5-carboxylate?
The InChIKey is OOGFRSPSYIKCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2/c1-13-8(12)6-5-10-7(11-6)3-2-4-9/h6H,2-5,9H2,1H3,(H,10,11).
What are the key properties of methyl 2-(3-aminopropyl)-4,5-dihydro-1H-imidazole-5-carboxylate?
methyl 2-(3-aminopropyl)-4,5-dihydro-1H-imidazole-5-carboxylate has a molecular weight of 185.23 g/mol, XLogP of -0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-aminopropyl)-4,5-dihydro-1H-imidazole-5-carboxylate is sourced from PubChem (CID 105441636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).