4-(butylamino)butylurea

C9H21N3O — CID 22381160

IUPAC4-(butylamino)butylurea
SMILESCCCCNCCCCNC(N)=O
InChIInChI=1S/C9H21N3O/c1-2-3-6-11-7-4-5-8-12-9(10)13/h11H,2-8H2,1H3,(H3,10,12,13)
InChIKeyNVTKCMMUHXBMEW-UHFFFAOYSA-N
MW187.29 g/mol
LogP0.82
Rot. Bonds8

About 4-(butylamino)butylurea

4-(butylamino)butylurea (PubChem CID 22381160) has the molecular formula C9H21N3O and a molecular weight of 187.29 g/mol. Its IUPAC name is 4-(butylamino)butylurea.

Molecular Properties

Compound Name4-(butylamino)butylurea
PubChem CID22381160
Molecular FormulaC9H21N3O
Molecular Weight187.29 g/mol
Exact Mass187.17
IUPAC Name4-(butylamino)butylurea
SMILESCCCCNCCCCNC(N)=O
InChIInChI=1S/C9H21N3O/c1-2-3-6-11-7-4-5-8-12-9(10)13/h11H,2-8H2,1H3,(H3,10,12,13)
InChIKeyNVTKCMMUHXBMEW-UHFFFAOYSA-N
XLogP0.82
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 50.82
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-(butylamino)butylurea?
The IUPAC name of 4-(butylamino)butylurea (CID 22381160) is 4-(butylamino)butylurea.
What is the SMILES notation for 4-(butylamino)butylurea?
The canonical SMILES for 4-(butylamino)butylurea is CCCCNCCCCNC(N)=O.
What is the InChIKey of 4-(butylamino)butylurea?
The InChIKey is NVTKCMMUHXBMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O/c1-2-3-6-11-7-4-5-8-12-9(10)13/h11H,2-8H2,1H3,(H3,10,12,13).
What are the key properties of 4-(butylamino)butylurea?
4-(butylamino)butylurea has a molecular weight of 187.29 g/mol, XLogP of 0.82, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)butylurea is sourced from PubChem (CID 22381160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).