4-(4-aminobutylamino)butanal

C8H18N2O — CID 101255974

IUPAC4-(4-aminobutylamino)butanal
SMILESNCCCCNCCCC=O
InChIInChI=1S/C8H18N2O/c9-5-1-2-6-10-7-3-4-8-11/h8,10H,1-7,9H2
InChIKeyXUVURDHBOPRYMV-UHFFFAOYSA-N
MW158.25 g/mol
LogP0.29
Rot. Bonds8

About 4-(4-aminobutylamino)butanal

4-(4-aminobutylamino)butanal (PubChem CID 101255974) has the molecular formula C8H18N2O and a molecular weight of 158.25 g/mol. Its IUPAC name is 4-(4-aminobutylamino)butanal.

Molecular Properties

Compound Name4-(4-aminobutylamino)butanal
PubChem CID101255974
Molecular FormulaC8H18N2O
Molecular Weight158.25 g/mol
Exact Mass158.14
IUPAC Name4-(4-aminobutylamino)butanal
SMILESNCCCCNCCCC=O
InChIInChI=1S/C8H18N2O/c9-5-1-2-6-10-7-3-4-8-11/h8,10H,1-7,9H2
InChIKeyXUVURDHBOPRYMV-UHFFFAOYSA-N
XLogP0.29
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.25
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-(4-aminobutylamino)butanal?
The IUPAC name of 4-(4-aminobutylamino)butanal (CID 101255974) is 4-(4-aminobutylamino)butanal.
What is the SMILES notation for 4-(4-aminobutylamino)butanal?
The canonical SMILES for 4-(4-aminobutylamino)butanal is NCCCCNCCCC=O.
What is the InChIKey of 4-(4-aminobutylamino)butanal?
The InChIKey is XUVURDHBOPRYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O/c9-5-1-2-6-10-7-3-4-8-11/h8,10H,1-7,9H2.
What are the key properties of 4-(4-aminobutylamino)butanal?
4-(4-aminobutylamino)butanal has a molecular weight of 158.25 g/mol, XLogP of 0.29, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminobutylamino)butanal is sourced from PubChem (CID 101255974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).