3-hexyl-1,1-dimethylurea

C9H20N2O — CID 19915615

IUPAC3-hexyl-1,1-dimethylurea
SMILESCCCCCCNC(=O)N(C)C
InChIInChI=1S/C9H20N2O/c1-4-5-6-7-8-10-9(12)11(2)3/h4-8H2,1-3H3,(H,10,12)
InChIKeyHTTFEPJPPFJYML-UHFFFAOYSA-N
MW172.27 g/mol
LogP1.84
Rot. Bonds5

About 3-hexyl-1,1-dimethylurea

3-hexyl-1,1-dimethylurea (PubChem CID 19915615) has the molecular formula C9H20N2O and a molecular weight of 172.27 g/mol. Its IUPAC name is 3-hexyl-1,1-dimethylurea.

Molecular Properties

Compound Name3-hexyl-1,1-dimethylurea
PubChem CID19915615
Molecular FormulaC9H20N2O
Molecular Weight172.27 g/mol
Exact Mass172.16
IUPAC Name3-hexyl-1,1-dimethylurea
SMILESCCCCCCNC(=O)N(C)C
InChIInChI=1S/C9H20N2O/c1-4-5-6-7-8-10-9(12)11(2)3/h4-8H2,1-3H3,(H,10,12)
InChIKeyHTTFEPJPPFJYML-UHFFFAOYSA-N
XLogP1.84
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-hexyl-1,1-dimethylurea?
The IUPAC name of 3-hexyl-1,1-dimethylurea (CID 19915615) is 3-hexyl-1,1-dimethylurea.
What is the SMILES notation for 3-hexyl-1,1-dimethylurea?
The canonical SMILES for 3-hexyl-1,1-dimethylurea is CCCCCCNC(=O)N(C)C.
What is the InChIKey of 3-hexyl-1,1-dimethylurea?
The InChIKey is HTTFEPJPPFJYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O/c1-4-5-6-7-8-10-9(12)11(2)3/h4-8H2,1-3H3,(H,10,12).
What are the key properties of 3-hexyl-1,1-dimethylurea?
3-hexyl-1,1-dimethylurea has a molecular weight of 172.27 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-1,1-dimethylurea is sourced from PubChem (CID 19915615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).