2,2-diamino-3-methyl-3-propylbutanedial

C8H16N2O2 — CID 140993970

IUPAC2,2-diamino-3-methyl-3-propylbutanedial
SMILESCCCC(C)(C=O)C(N)(N)C=O
InChIInChI=1S/C8H16N2O2/c1-3-4-7(2,5-11)8(9,10)6-12/h5-6H,3-4,9-10H2,1-2H3
InChIKeyOGRFGYYTHYPILM-UHFFFAOYSA-N
MW172.23 g/mol
LogP-0.20
Rot. Bonds5

About 2,2-diamino-3-methyl-3-propylbutanedial

2,2-diamino-3-methyl-3-propylbutanedial (PubChem CID 140993970) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 2,2-diamino-3-methyl-3-propylbutanedial.

Molecular Properties

Compound Name2,2-diamino-3-methyl-3-propylbutanedial
PubChem CID140993970
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name2,2-diamino-3-methyl-3-propylbutanedial
SMILESCCCC(C)(C=O)C(N)(N)C=O
InChIInChI=1S/C8H16N2O2/c1-3-4-7(2,5-11)8(9,10)6-12/h5-6H,3-4,9-10H2,1-2H3
InChIKeyOGRFGYYTHYPILM-UHFFFAOYSA-N
XLogP-0.20
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 2,2-diamino-3-methyl-3-propylbutanedial?
The IUPAC name of 2,2-diamino-3-methyl-3-propylbutanedial (CID 140993970) is 2,2-diamino-3-methyl-3-propylbutanedial.
What is the SMILES notation for 2,2-diamino-3-methyl-3-propylbutanedial?
The canonical SMILES for 2,2-diamino-3-methyl-3-propylbutanedial is CCCC(C)(C=O)C(N)(N)C=O.
What is the InChIKey of 2,2-diamino-3-methyl-3-propylbutanedial?
The InChIKey is OGRFGYYTHYPILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-3-4-7(2,5-11)8(9,10)6-12/h5-6H,3-4,9-10H2,1-2H3.
What are the key properties of 2,2-diamino-3-methyl-3-propylbutanedial?
2,2-diamino-3-methyl-3-propylbutanedial has a molecular weight of 172.23 g/mol, XLogP of -0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diamino-3-methyl-3-propylbutanedial is sourced from PubChem (CID 140993970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).