7a-methyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine

C15H30N4O3 — CID 159271170

IUPAC7a-methyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
SMILESCC12CCCCC1C(=O)OC2=O.NCCNCCNCCN
InChIInChI=1S/C9H12O3.C6H18N4/c1-9-5-3-2-4-6(9)7(10)12-8(9)11;7-1-3-9-5-6-10-4-2-8/h6H,2-5H2,1H3;9-10H,1-8H2
InChIKeyKXSSZRZDTIOAMB-UHFFFAOYSA-N
MW314.43 g/mol
LogP-0.65
Rot. Bonds7

About 7a-methyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine

7a-methyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine (PubChem CID 159271170) has the molecular formula C15H30N4O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is 7a-methyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine.

Molecular Properties

Compound Name7a-methyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
PubChem CID159271170
Molecular FormulaC15H30N4O3
Molecular Weight314.43 g/mol
Exact Mass314.23
IUPAC Name7a-methyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
SMILESCC12CCCCC1C(=O)OC2=O.NCCNCCNCCN
InChIInChI=1S/C9H12O3.C6H18N4/c1-9-5-3-2-4-6(9)7(10)12-8(9)11;7-1-3-9-5-6-10-4-2-8/h6H,2-5H2,1H3;9-10H,1-8H2
InChIKeyKXSSZRZDTIOAMB-UHFFFAOYSA-N
XLogP-0.65
TPSA119.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 5-0.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7a-methyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine?
The IUPAC name of 7a-methyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine (CID 159271170) is 7a-methyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine.
What is the SMILES notation for 7a-methyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine?
The canonical SMILES for 7a-methyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine is CC12CCCCC1C(=O)OC2=O.NCCNCCNCCN.
What is the InChIKey of 7a-methyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine?
The InChIKey is KXSSZRZDTIOAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3.C6H18N4/c1-9-5-3-2-4-6(9)7(10)12-8(9)11;7-1-3-9-5-6-10-4-2-8/h6H,2-5H2,1H3;9-10H,1-8H2.
What are the key properties of 7a-methyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine?
7a-methyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine has a molecular weight of 314.43 g/mol, XLogP of -0.65, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-methyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine is sourced from PubChem (CID 159271170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).