1-N'-butylethane-1,1,2-triamine;3-methylfuran-2,5-dione

C11H21N3O3 — CID 126570121

IUPAC1-N'-butylethane-1,1,2-triamine;3-methylfuran-2,5-dione
SMILESCC1=CC(=O)OC1=O.CCCCNC(N)CN
InChIInChI=1S/C6H17N3.C5H4O3/c1-2-3-4-9-6(8)5-7;1-3-2-4(6)8-5(3)7/h6,9H,2-5,7-8H2,1H3;2H,1H3
InChIKeyBXLZDZYJWFNBQI-UHFFFAOYSA-N
MW243.31 g/mol
LogP-0.36
Rot. Bonds5

About 1-N'-butylethane-1,1,2-triamine;3-methylfuran-2,5-dione

1-N'-butylethane-1,1,2-triamine;3-methylfuran-2,5-dione (PubChem CID 126570121) has the molecular formula C11H21N3O3 and a molecular weight of 243.31 g/mol. Its IUPAC name is 1-N'-butylethane-1,1,2-triamine;3-methylfuran-2,5-dione.

Molecular Properties

Compound Name1-N'-butylethane-1,1,2-triamine;3-methylfuran-2,5-dione
PubChem CID126570121
Molecular FormulaC11H21N3O3
Molecular Weight243.31 g/mol
Exact Mass243.16
IUPAC Name1-N'-butylethane-1,1,2-triamine;3-methylfuran-2,5-dione
SMILESCC1=CC(=O)OC1=O.CCCCNC(N)CN
InChIInChI=1S/C6H17N3.C5H4O3/c1-2-3-4-9-6(8)5-7;1-3-2-4(6)8-5(3)7/h6,9H,2-5,7-8H2,1H3;2H,1H3
InChIKeyBXLZDZYJWFNBQI-UHFFFAOYSA-N
XLogP-0.36
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N'-butylethane-1,1,2-triamine;3-methylfuran-2,5-dione?
The IUPAC name of 1-N'-butylethane-1,1,2-triamine;3-methylfuran-2,5-dione (CID 126570121) is 1-N'-butylethane-1,1,2-triamine;3-methylfuran-2,5-dione.
What is the SMILES notation for 1-N'-butylethane-1,1,2-triamine;3-methylfuran-2,5-dione?
The canonical SMILES for 1-N'-butylethane-1,1,2-triamine;3-methylfuran-2,5-dione is CC1=CC(=O)OC1=O.CCCCNC(N)CN.
What is the InChIKey of 1-N'-butylethane-1,1,2-triamine;3-methylfuran-2,5-dione?
The InChIKey is BXLZDZYJWFNBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H17N3.C5H4O3/c1-2-3-4-9-6(8)5-7;1-3-2-4(6)8-5(3)7/h6,9H,2-5,7-8H2,1H3;2H,1H3.
What are the key properties of 1-N'-butylethane-1,1,2-triamine;3-methylfuran-2,5-dione?
1-N'-butylethane-1,1,2-triamine;3-methylfuran-2,5-dione has a molecular weight of 243.31 g/mol, XLogP of -0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-butylethane-1,1,2-triamine;3-methylfuran-2,5-dione is sourced from PubChem (CID 126570121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).