2,2-bis(aminomethyl)butanal

C6H14N2O — CID 57200387

IUPAC2,2-bis(aminomethyl)butanal
SMILESCCC(C=O)(CN)CN
InChIInChI=1S/C6H14N2O/c1-2-6(3-7,4-8)5-9/h5H,2-4,7-8H2,1H3
InChIKeyODDKETMPFOWKQA-UHFFFAOYSA-N
MW130.19 g/mol
LogP-0.50
Rot. Bonds4

About 2,2-bis(aminomethyl)butanal

2,2-bis(aminomethyl)butanal (PubChem CID 57200387) has the molecular formula C6H14N2O and a molecular weight of 130.19 g/mol. Its IUPAC name is 2,2-bis(aminomethyl)butanal.

Molecular Properties

Compound Name2,2-bis(aminomethyl)butanal
PubChem CID57200387
Molecular FormulaC6H14N2O
Molecular Weight130.19 g/mol
Exact Mass130.11
IUPAC Name2,2-bis(aminomethyl)butanal
SMILESCCC(C=O)(CN)CN
InChIInChI=1S/C6H14N2O/c1-2-6(3-7,4-8)5-9/h5H,2-4,7-8H2,1H3
InChIKeyODDKETMPFOWKQA-UHFFFAOYSA-N
XLogP-0.50
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(aminomethyl)butanal?
The IUPAC name of 2,2-bis(aminomethyl)butanal (CID 57200387) is 2,2-bis(aminomethyl)butanal.
What is the SMILES notation for 2,2-bis(aminomethyl)butanal?
The canonical SMILES for 2,2-bis(aminomethyl)butanal is CCC(C=O)(CN)CN.
What is the InChIKey of 2,2-bis(aminomethyl)butanal?
The InChIKey is ODDKETMPFOWKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O/c1-2-6(3-7,4-8)5-9/h5H,2-4,7-8H2,1H3.
What are the key properties of 2,2-bis(aminomethyl)butanal?
2,2-bis(aminomethyl)butanal has a molecular weight of 130.19 g/mol, XLogP of -0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(aminomethyl)butanal is sourced from PubChem (CID 57200387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).