methyl 2-[3-(2-aminoethylamino)propyl]-5-nitrobenzoate

C13H19N3O4 — CID 87779834

IUPACmethyl 2-[3-(2-aminoethylamino)propyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1CCCNCCN
InChIInChI=1S/C13H19N3O4/c1-20-13(17)12-9-11(16(18)19)5-4-10(12)3-2-7-15-8-6-14/h4-5,9,15H,2-3,6-8,14H2,1H3
InChIKeyLLBGWHCJFCSWRI-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.86
Rot. Bonds8

About methyl 2-[3-(2-aminoethylamino)propyl]-5-nitrobenzoate

methyl 2-[3-(2-aminoethylamino)propyl]-5-nitrobenzoate (PubChem CID 87779834) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is methyl 2-[3-(2-aminoethylamino)propyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[3-(2-aminoethylamino)propyl]-5-nitrobenzoate
PubChem CID87779834
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Namemethyl 2-[3-(2-aminoethylamino)propyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1CCCNCCN
InChIInChI=1S/C13H19N3O4/c1-20-13(17)12-9-11(16(18)19)5-4-10(12)3-2-7-15-8-6-14/h4-5,9,15H,2-3,6-8,14H2,1H3
InChIKeyLLBGWHCJFCSWRI-UHFFFAOYSA-N
XLogP0.86
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-aminoethylamino)propyl]-5-nitrobenzoate?
The IUPAC name of methyl 2-[3-(2-aminoethylamino)propyl]-5-nitrobenzoate (CID 87779834) is methyl 2-[3-(2-aminoethylamino)propyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 2-[3-(2-aminoethylamino)propyl]-5-nitrobenzoate?
The canonical SMILES for methyl 2-[3-(2-aminoethylamino)propyl]-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])ccc1CCCNCCN.
What is the InChIKey of methyl 2-[3-(2-aminoethylamino)propyl]-5-nitrobenzoate?
The InChIKey is LLBGWHCJFCSWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-20-13(17)12-9-11(16(18)19)5-4-10(12)3-2-7-15-8-6-14/h4-5,9,15H,2-3,6-8,14H2,1H3.
What are the key properties of methyl 2-[3-(2-aminoethylamino)propyl]-5-nitrobenzoate?
methyl 2-[3-(2-aminoethylamino)propyl]-5-nitrobenzoate has a molecular weight of 281.31 g/mol, XLogP of 0.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-aminoethylamino)propyl]-5-nitrobenzoate is sourced from PubChem (CID 87779834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).