4-aminobutylurea

C5H13N3O — CID 502

IUPAC4-aminobutylurea
SMILESNCCCCNC(N)=O
InChIInChI=1S/C5H13N3O/c6-3-1-2-4-8-5(7)9/h1-4,6H2,(H3,7,8,9)
InChIKeyYANFYYGANIYHGI-UHFFFAOYSA-N
MW131.18 g/mol
LogP-0.61
Rot. Bonds4

About 4-aminobutylurea

4-aminobutylurea (PubChem CID 502) has the molecular formula C5H13N3O and a molecular weight of 131.18 g/mol. Its IUPAC name is 4-aminobutylurea.

Molecular Properties

Compound Name4-aminobutylurea
PubChem CID502
Molecular FormulaC5H13N3O
Molecular Weight131.18 g/mol
Exact Mass131.11
IUPAC Name4-aminobutylurea
SMILESNCCCCNC(N)=O
InChIInChI=1S/C5H13N3O/c6-3-1-2-4-8-5(7)9/h1-4,6H2,(H3,7,8,9)
InChIKeyYANFYYGANIYHGI-UHFFFAOYSA-N
XLogP-0.61
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-aminobutylurea?
The IUPAC name of 4-aminobutylurea (CID 502) is 4-aminobutylurea.
What is the SMILES notation for 4-aminobutylurea?
The canonical SMILES for 4-aminobutylurea is NCCCCNC(N)=O.
What is the InChIKey of 4-aminobutylurea?
The InChIKey is YANFYYGANIYHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3O/c6-3-1-2-4-8-5(7)9/h1-4,6H2,(H3,7,8,9).
What are the key properties of 4-aminobutylurea?
4-aminobutylurea has a molecular weight of 131.18 g/mol, XLogP of -0.61, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobutylurea is sourced from PubChem (CID 502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).