N'-tert-butylpropanediamide

C7H14N2O2 — CID 21081814

IUPACN'-tert-butylpropanediamide
SMILESCC(C)(C)NC(=O)CC(N)=O
InChIInChI=1S/C7H14N2O2/c1-7(2,3)9-6(11)4-5(8)10/h4H2,1-3H3,(H2,8,10)(H,9,11)
InChIKeyWJBOQZMBTCBDJF-UHFFFAOYSA-N
MW158.20 g/mol
LogP-0.22
Rot. Bonds2

About N'-tert-butylpropanediamide

N'-tert-butylpropanediamide (PubChem CID 21081814) has the molecular formula C7H14N2O2 and a molecular weight of 158.20 g/mol. Its IUPAC name is N'-tert-butylpropanediamide.

Molecular Properties

Compound NameN'-tert-butylpropanediamide
PubChem CID21081814
Molecular FormulaC7H14N2O2
Molecular Weight158.20 g/mol
Exact Mass158.11
IUPAC NameN'-tert-butylpropanediamide
SMILESCC(C)(C)NC(=O)CC(N)=O
InChIInChI=1S/C7H14N2O2/c1-7(2,3)9-6(11)4-5(8)10/h4H2,1-3H3,(H2,8,10)(H,9,11)
InChIKeyWJBOQZMBTCBDJF-UHFFFAOYSA-N
XLogP-0.22
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
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': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-tert-butylpropanediamide?
The IUPAC name of N'-tert-butylpropanediamide (CID 21081814) is N'-tert-butylpropanediamide.
What is the SMILES notation for N'-tert-butylpropanediamide?
The canonical SMILES for N'-tert-butylpropanediamide is CC(C)(C)NC(=O)CC(N)=O.
What is the InChIKey of N'-tert-butylpropanediamide?
The InChIKey is WJBOQZMBTCBDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2/c1-7(2,3)9-6(11)4-5(8)10/h4H2,1-3H3,(H2,8,10)(H,9,11).
What are the key properties of N'-tert-butylpropanediamide?
N'-tert-butylpropanediamide has a molecular weight of 158.20 g/mol, XLogP of -0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butylpropanediamide is sourced from PubChem (CID 21081814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).