3-amino-1-methyl-1-pentan-3-ylurea

C7H17N3O — CID 43571547

IUPAC3-amino-1-methyl-1-pentan-3-ylurea
SMILESCCC(CC)N(C)C(=O)NN
InChIInChI=1S/C7H17N3O/c1-4-6(5-2)10(3)7(11)9-8/h6H,4-5,8H2,1-3H3,(H,9,11)
InChIKeyXMZQWVSSJLRRLI-UHFFFAOYSA-N
MW159.23 g/mol
LogP0.69
Rot. Bonds3

About 3-amino-1-methyl-1-pentan-3-ylurea

3-amino-1-methyl-1-pentan-3-ylurea (PubChem CID 43571547) has the molecular formula C7H17N3O and a molecular weight of 159.23 g/mol. Its IUPAC name is 3-amino-1-methyl-1-pentan-3-ylurea.

Molecular Properties

Compound Name3-amino-1-methyl-1-pentan-3-ylurea
PubChem CID43571547
Molecular FormulaC7H17N3O
Molecular Weight159.23 g/mol
Exact Mass159.14
IUPAC Name3-amino-1-methyl-1-pentan-3-ylurea
SMILESCCC(CC)N(C)C(=O)NN
InChIInChI=1S/C7H17N3O/c1-4-6(5-2)10(3)7(11)9-8/h6H,4-5,8H2,1-3H3,(H,9,11)
InChIKeyXMZQWVSSJLRRLI-UHFFFAOYSA-N
XLogP0.69
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-methyl-1-pentan-3-ylurea?
The IUPAC name of 3-amino-1-methyl-1-pentan-3-ylurea (CID 43571547) is 3-amino-1-methyl-1-pentan-3-ylurea.
What is the SMILES notation for 3-amino-1-methyl-1-pentan-3-ylurea?
The canonical SMILES for 3-amino-1-methyl-1-pentan-3-ylurea is CCC(CC)N(C)C(=O)NN.
What is the InChIKey of 3-amino-1-methyl-1-pentan-3-ylurea?
The InChIKey is XMZQWVSSJLRRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N3O/c1-4-6(5-2)10(3)7(11)9-8/h6H,4-5,8H2,1-3H3,(H,9,11).
What are the key properties of 3-amino-1-methyl-1-pentan-3-ylurea?
3-amino-1-methyl-1-pentan-3-ylurea has a molecular weight of 159.23 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-methyl-1-pentan-3-ylurea is sourced from PubChem (CID 43571547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).