3-[(3,3-dimethylcyclobutyl)amino]propanenitrile

C9H16N2 — CID 130667552

IUPAC3-[(3,3-dimethylcyclobutyl)amino]propanenitrile
SMILESCC1(C)CC(NCCC#N)C1
InChIInChI=1S/C9H16N2/c1-9(2)6-8(7-9)11-5-3-4-10/h8,11H,3,5-7H2,1-2H3
InChIKeyXMZUKSOFZNSTEQ-UHFFFAOYSA-N
MW152.24 g/mol
LogP1.68
Rot. Bonds3

About 3-[(3,3-dimethylcyclobutyl)amino]propanenitrile

3-[(3,3-dimethylcyclobutyl)amino]propanenitrile (PubChem CID 130667552) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is 3-[(3,3-dimethylcyclobutyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(3,3-dimethylcyclobutyl)amino]propanenitrile
PubChem CID130667552
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC Name3-[(3,3-dimethylcyclobutyl)amino]propanenitrile
SMILESCC1(C)CC(NCCC#N)C1
InChIInChI=1S/C9H16N2/c1-9(2)6-8(7-9)11-5-3-4-10/h8,11H,3,5-7H2,1-2H3
InChIKeyXMZUKSOFZNSTEQ-UHFFFAOYSA-N
XLogP1.68
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-[(3,3-dimethylcyclobutyl)amino]propanenitrile?
The IUPAC name of 3-[(3,3-dimethylcyclobutyl)amino]propanenitrile (CID 130667552) is 3-[(3,3-dimethylcyclobutyl)amino]propanenitrile.
What is the SMILES notation for 3-[(3,3-dimethylcyclobutyl)amino]propanenitrile?
The canonical SMILES for 3-[(3,3-dimethylcyclobutyl)amino]propanenitrile is CC1(C)CC(NCCC#N)C1.
What is the InChIKey of 3-[(3,3-dimethylcyclobutyl)amino]propanenitrile?
The InChIKey is XMZUKSOFZNSTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2/c1-9(2)6-8(7-9)11-5-3-4-10/h8,11H,3,5-7H2,1-2H3.
What are the key properties of 3-[(3,3-dimethylcyclobutyl)amino]propanenitrile?
3-[(3,3-dimethylcyclobutyl)amino]propanenitrile has a molecular weight of 152.24 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-dimethylcyclobutyl)amino]propanenitrile is sourced from PubChem (CID 130667552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).