N'-butylpropanediamide

C7H14N2O2 — CID 15154631

IUPACN'-butylpropanediamide
SMILESCCCCNC(=O)CC(N)=O
InChIInChI=1S/C7H14N2O2/c1-2-3-4-9-7(11)5-6(8)10/h2-5H2,1H3,(H2,8,10)(H,9,11)
InChIKeyGJVOTGKSYRPUQS-UHFFFAOYSA-N
MW158.20 g/mol
LogP-0.22
Rot. Bonds5

About N'-butylpropanediamide

N'-butylpropanediamide (PubChem CID 15154631) has the molecular formula C7H14N2O2 and a molecular weight of 158.20 g/mol. Its IUPAC name is N'-butylpropanediamide.

Molecular Properties

Compound NameN'-butylpropanediamide
PubChem CID15154631
Molecular FormulaC7H14N2O2
Molecular Weight158.20 g/mol
Exact Mass158.11
IUPAC NameN'-butylpropanediamide
SMILESCCCCNC(=O)CC(N)=O
InChIInChI=1S/C7H14N2O2/c1-2-3-4-9-7(11)5-6(8)10/h2-5H2,1H3,(H2,8,10)(H,9,11)
InChIKeyGJVOTGKSYRPUQS-UHFFFAOYSA-N
XLogP-0.22
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-butylpropanediamide?
The IUPAC name of N'-butylpropanediamide (CID 15154631) is N'-butylpropanediamide.
What is the SMILES notation for N'-butylpropanediamide?
The canonical SMILES for N'-butylpropanediamide is CCCCNC(=O)CC(N)=O.
What is the InChIKey of N'-butylpropanediamide?
The InChIKey is GJVOTGKSYRPUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2/c1-2-3-4-9-7(11)5-6(8)10/h2-5H2,1H3,(H2,8,10)(H,9,11).
What are the key properties of N'-butylpropanediamide?
N'-butylpropanediamide has a molecular weight of 158.20 g/mol, XLogP of -0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butylpropanediamide is sourced from PubChem (CID 15154631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).