4-amino-4-butyliminobutanamide

C8H17N3O — CID 87595156

IUPAC4-amino-4-butyliminobutanamide
SMILESCCCC/N=C(\N)CCC(N)=O
InChIInChI=1S/C8H17N3O/c1-2-3-6-11-7(9)4-5-8(10)12/h2-6H2,1H3,(H2,9,11)(H2,10,12)
InChIKeyDLOFXVOFGQAZER-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.41
Rot. Bonds6

About 4-amino-4-butyliminobutanamide

4-amino-4-butyliminobutanamide (PubChem CID 87595156) has the molecular formula C8H17N3O and a molecular weight of 171.24 g/mol. Its IUPAC name is 4-amino-4-butyliminobutanamide.

Molecular Properties

Compound Name4-amino-4-butyliminobutanamide
PubChem CID87595156
Molecular FormulaC8H17N3O
Molecular Weight171.24 g/mol
Exact Mass171.14
IUPAC Name4-amino-4-butyliminobutanamide
SMILESCCCC/N=C(\N)CCC(N)=O
InChIInChI=1S/C8H17N3O/c1-2-3-6-11-7(9)4-5-8(10)12/h2-6H2,1H3,(H2,9,11)(H2,10,12)
InChIKeyDLOFXVOFGQAZER-UHFFFAOYSA-N
XLogP0.41
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-butyliminobutanamide?
The IUPAC name of 4-amino-4-butyliminobutanamide (CID 87595156) is 4-amino-4-butyliminobutanamide.
What is the SMILES notation for 4-amino-4-butyliminobutanamide?
The canonical SMILES for 4-amino-4-butyliminobutanamide is CCCC/N=C(\N)CCC(N)=O.
What is the InChIKey of 4-amino-4-butyliminobutanamide?
The InChIKey is DLOFXVOFGQAZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O/c1-2-3-6-11-7(9)4-5-8(10)12/h2-6H2,1H3,(H2,9,11)(H2,10,12).
What are the key properties of 4-amino-4-butyliminobutanamide?
4-amino-4-butyliminobutanamide has a molecular weight of 171.24 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-butyliminobutanamide is sourced from PubChem (CID 87595156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).