1-hexyl-1-propan-2-ylurea

C10H22N2O — CID 91054121

IUPAC1-hexyl-1-propan-2-ylurea
SMILESCCCCCCN(C(N)=O)C(C)C
InChIInChI=1S/C10H22N2O/c1-4-5-6-7-8-12(9(2)3)10(11)13/h9H,4-8H2,1-3H3,(H2,11,13)
InChIKeyIORMDVJOWHVALC-UHFFFAOYSA-N
MW186.30 g/mol
LogP2.36
Rot. Bonds6

About 1-hexyl-1-propan-2-ylurea

1-hexyl-1-propan-2-ylurea (PubChem CID 91054121) has the molecular formula C10H22N2O and a molecular weight of 186.30 g/mol. Its IUPAC name is 1-hexyl-1-propan-2-ylurea.

Molecular Properties

Compound Name1-hexyl-1-propan-2-ylurea
PubChem CID91054121
Molecular FormulaC10H22N2O
Molecular Weight186.30 g/mol
Exact Mass186.17
IUPAC Name1-hexyl-1-propan-2-ylurea
SMILESCCCCCCN(C(N)=O)C(C)C
InChIInChI=1S/C10H22N2O/c1-4-5-6-7-8-12(9(2)3)10(11)13/h9H,4-8H2,1-3H3,(H2,11,13)
InChIKeyIORMDVJOWHVALC-UHFFFAOYSA-N
XLogP2.36
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.30
LogP ≤ 52.36
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 1-hexyl-1-propan-2-ylurea?
The IUPAC name of 1-hexyl-1-propan-2-ylurea (CID 91054121) is 1-hexyl-1-propan-2-ylurea.
What is the SMILES notation for 1-hexyl-1-propan-2-ylurea?
The canonical SMILES for 1-hexyl-1-propan-2-ylurea is CCCCCCN(C(N)=O)C(C)C.
What is the InChIKey of 1-hexyl-1-propan-2-ylurea?
The InChIKey is IORMDVJOWHVALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O/c1-4-5-6-7-8-12(9(2)3)10(11)13/h9H,4-8H2,1-3H3,(H2,11,13).
What are the key properties of 1-hexyl-1-propan-2-ylurea?
1-hexyl-1-propan-2-ylurea has a molecular weight of 186.30 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-1-propan-2-ylurea is sourced from PubChem (CID 91054121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).