3-(butylamino)-2,2-dimethylpropanal

C9H19NO — CID 15555429

IUPAC3-(butylamino)-2,2-dimethylpropanal
SMILESCCCCNCC(C)(C)C=O
InChIInChI=1S/C9H19NO/c1-4-5-6-10-7-9(2,3)8-11/h8,10H,4-7H2,1-3H3
InChIKeySTCFSQYQHGSSJX-UHFFFAOYSA-N
MW157.26 g/mol
LogP1.60
Rot. Bonds6

About 3-(butylamino)-2,2-dimethylpropanal

3-(butylamino)-2,2-dimethylpropanal (PubChem CID 15555429) has the molecular formula C9H19NO and a molecular weight of 157.26 g/mol. Its IUPAC name is 3-(butylamino)-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-(butylamino)-2,2-dimethylpropanal
PubChem CID15555429
Molecular FormulaC9H19NO
Molecular Weight157.26 g/mol
Exact Mass157.15
IUPAC Name3-(butylamino)-2,2-dimethylpropanal
SMILESCCCCNCC(C)(C)C=O
InChIInChI=1S/C9H19NO/c1-4-5-6-10-7-9(2,3)8-11/h8,10H,4-7H2,1-3H3
InChIKeySTCFSQYQHGSSJX-UHFFFAOYSA-N
XLogP1.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.26
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-2,2-dimethylpropanal?
The IUPAC name of 3-(butylamino)-2,2-dimethylpropanal (CID 15555429) is 3-(butylamino)-2,2-dimethylpropanal.
What is the SMILES notation for 3-(butylamino)-2,2-dimethylpropanal?
The canonical SMILES for 3-(butylamino)-2,2-dimethylpropanal is CCCCNCC(C)(C)C=O.
What is the InChIKey of 3-(butylamino)-2,2-dimethylpropanal?
The InChIKey is STCFSQYQHGSSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO/c1-4-5-6-10-7-9(2,3)8-11/h8,10H,4-7H2,1-3H3.
What are the key properties of 3-(butylamino)-2,2-dimethylpropanal?
3-(butylamino)-2,2-dimethylpropanal has a molecular weight of 157.26 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-2,2-dimethylpropanal is sourced from PubChem (CID 15555429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).