4-aminobutyl 4-aminobutanoate

C8H18N2O2 — CID 138478177

IUPAC4-aminobutyl 4-aminobutanoate
SMILESNCCCCOC(=O)CCCN
InChIInChI=1S/C8H18N2O2/c9-5-1-2-7-12-8(11)4-3-6-10/h1-7,9-10H2
InChIKeyVUSNHGWNSAAFLN-UHFFFAOYSA-N
MW174.24 g/mol
LogP0.01
Rot. Bonds7

About 4-aminobutyl 4-aminobutanoate

4-aminobutyl 4-aminobutanoate (PubChem CID 138478177) has the molecular formula C8H18N2O2 and a molecular weight of 174.24 g/mol. Its IUPAC name is 4-aminobutyl 4-aminobutanoate.

Molecular Properties

Compound Name4-aminobutyl 4-aminobutanoate
PubChem CID138478177
Molecular FormulaC8H18N2O2
Molecular Weight174.24 g/mol
Exact Mass174.14
IUPAC Name4-aminobutyl 4-aminobutanoate
SMILESNCCCCOC(=O)CCCN
InChIInChI=1S/C8H18N2O2/c9-5-1-2-7-12-8(11)4-3-6-10/h1-7,9-10H2
InChIKeyVUSNHGWNSAAFLN-UHFFFAOYSA-N
XLogP0.01
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-aminobutyl 4-aminobutanoate?
The IUPAC name of 4-aminobutyl 4-aminobutanoate (CID 138478177) is 4-aminobutyl 4-aminobutanoate.
What is the SMILES notation for 4-aminobutyl 4-aminobutanoate?
The canonical SMILES for 4-aminobutyl 4-aminobutanoate is NCCCCOC(=O)CCCN.
What is the InChIKey of 4-aminobutyl 4-aminobutanoate?
The InChIKey is VUSNHGWNSAAFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2/c9-5-1-2-7-12-8(11)4-3-6-10/h1-7,9-10H2.
What are the key properties of 4-aminobutyl 4-aminobutanoate?
4-aminobutyl 4-aminobutanoate has a molecular weight of 174.24 g/mol, XLogP of 0.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobutyl 4-aminobutanoate is sourced from PubChem (CID 138478177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).