4-(ditert-butylamino)pentanal

C13H27NO — CID 54284317

IUPAC4-(ditert-butylamino)pentanal
SMILESCC(CCC=O)N(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H27NO/c1-11(9-8-10-15)14(12(2,3)4)13(5,6)7/h10-11H,8-9H2,1-7H3
InChIKeyKLPAAUQVAQSBOF-UHFFFAOYSA-N
MW213.36 g/mol
LogP3.25
Rot. Bonds4

About 4-(ditert-butylamino)pentanal

4-(ditert-butylamino)pentanal (PubChem CID 54284317) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is 4-(ditert-butylamino)pentanal.

Molecular Properties

Compound Name4-(ditert-butylamino)pentanal
PubChem CID54284317
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Name4-(ditert-butylamino)pentanal
SMILESCC(CCC=O)N(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H27NO/c1-11(9-8-10-15)14(12(2,3)4)13(5,6)7/h10-11H,8-9H2,1-7H3
InChIKeyKLPAAUQVAQSBOF-UHFFFAOYSA-N
XLogP3.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(ditert-butylamino)pentanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(ditert-butylamino)pentanal?
The IUPAC name of 4-(ditert-butylamino)pentanal (CID 54284317) is 4-(ditert-butylamino)pentanal.
What is the SMILES notation for 4-(ditert-butylamino)pentanal?
The canonical SMILES for 4-(ditert-butylamino)pentanal is CC(CCC=O)N(C(C)(C)C)C(C)(C)C.
What is the InChIKey of 4-(ditert-butylamino)pentanal?
The InChIKey is KLPAAUQVAQSBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO/c1-11(9-8-10-15)14(12(2,3)4)13(5,6)7/h10-11H,8-9H2,1-7H3.
What are the key properties of 4-(ditert-butylamino)pentanal?
4-(ditert-butylamino)pentanal has a molecular weight of 213.36 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ditert-butylamino)pentanal is sourced from PubChem (CID 54284317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).