N'-pentan-2-ylpropanediamide

C8H16N2O2 — CID 88934201

IUPACN'-pentan-2-ylpropanediamide
SMILESCCCC(C)NC(=O)CC(N)=O
InChIInChI=1S/C8H16N2O2/c1-3-4-6(2)10-8(12)5-7(9)11/h6H,3-5H2,1-2H3,(H2,9,11)(H,10,12)
InChIKeyXXFFEMYMQRMDKY-UHFFFAOYSA-N
MW172.23 g/mol
LogP0.17
Rot. Bonds5

About N'-pentan-2-ylpropanediamide

N'-pentan-2-ylpropanediamide (PubChem CID 88934201) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is N'-pentan-2-ylpropanediamide.

Molecular Properties

Compound NameN'-pentan-2-ylpropanediamide
PubChem CID88934201
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC NameN'-pentan-2-ylpropanediamide
SMILESCCCC(C)NC(=O)CC(N)=O
InChIInChI=1S/C8H16N2O2/c1-3-4-6(2)10-8(12)5-7(9)11/h6H,3-5H2,1-2H3,(H2,9,11)(H,10,12)
InChIKeyXXFFEMYMQRMDKY-UHFFFAOYSA-N
XLogP0.17
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-pentan-2-ylpropanediamide?
The IUPAC name of N'-pentan-2-ylpropanediamide (CID 88934201) is N'-pentan-2-ylpropanediamide.
What is the SMILES notation for N'-pentan-2-ylpropanediamide?
The canonical SMILES for N'-pentan-2-ylpropanediamide is CCCC(C)NC(=O)CC(N)=O.
What is the InChIKey of N'-pentan-2-ylpropanediamide?
The InChIKey is XXFFEMYMQRMDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-3-4-6(2)10-8(12)5-7(9)11/h6H,3-5H2,1-2H3,(H2,9,11)(H,10,12).
What are the key properties of N'-pentan-2-ylpropanediamide?
N'-pentan-2-ylpropanediamide has a molecular weight of 172.23 g/mol, XLogP of 0.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-pentan-2-ylpropanediamide is sourced from PubChem (CID 88934201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).