4-amino-3,3-dimethylbutanal

C6H13NO — CID 18683027

IUPAC4-amino-3,3-dimethylbutanal
SMILESCC(C)(CN)CC=O
InChIInChI=1S/C6H13NO/c1-6(2,5-7)3-4-8/h4H,3,5,7H2,1-2H3
InChIKeyVMVDMLSZQJTGKX-UHFFFAOYSA-N
MW115.18 g/mol
LogP0.56
Rot. Bonds3

About 4-amino-3,3-dimethylbutanal

4-amino-3,3-dimethylbutanal (PubChem CID 18683027) has the molecular formula C6H13NO and a molecular weight of 115.18 g/mol. Its IUPAC name is 4-amino-3,3-dimethylbutanal.

Molecular Properties

Compound Name4-amino-3,3-dimethylbutanal
PubChem CID18683027
Molecular FormulaC6H13NO
Molecular Weight115.18 g/mol
Exact Mass115.10
IUPAC Name4-amino-3,3-dimethylbutanal
SMILESCC(C)(CN)CC=O
InChIInChI=1S/C6H13NO/c1-6(2,5-7)3-4-8/h4H,3,5,7H2,1-2H3
InChIKeyVMVDMLSZQJTGKX-UHFFFAOYSA-N
XLogP0.56
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.18
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3,3-dimethylbutanal?
The IUPAC name of 4-amino-3,3-dimethylbutanal (CID 18683027) is 4-amino-3,3-dimethylbutanal.
What is the SMILES notation for 4-amino-3,3-dimethylbutanal?
The canonical SMILES for 4-amino-3,3-dimethylbutanal is CC(C)(CN)CC=O.
What is the InChIKey of 4-amino-3,3-dimethylbutanal?
The InChIKey is VMVDMLSZQJTGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO/c1-6(2,5-7)3-4-8/h4H,3,5,7H2,1-2H3.
What are the key properties of 4-amino-3,3-dimethylbutanal?
4-amino-3,3-dimethylbutanal has a molecular weight of 115.18 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,3-dimethylbutanal is sourced from PubChem (CID 18683027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).