3-(2,4,4-trimethylpentan-2-ylamino)propanenitrile

C11H22N2 — CID 573950

IUPAC3-(2,4,4-trimethylpentan-2-ylamino)propanenitrile
SMILESCC(C)(C)CC(C)(C)NCCC#N
InChIInChI=1S/C11H22N2/c1-10(2,3)9-11(4,5)13-8-6-7-12/h13H,6,8-9H2,1-5H3
InChIKeyNJRROXHFUFARLU-UHFFFAOYSA-N
MW182.31 g/mol
LogP2.70
Rot. Bonds4

About 3-(2,4,4-trimethylpentan-2-ylamino)propanenitrile

3-(2,4,4-trimethylpentan-2-ylamino)propanenitrile (PubChem CID 573950) has the molecular formula C11H22N2 and a molecular weight of 182.31 g/mol. Its IUPAC name is 3-(2,4,4-trimethylpentan-2-ylamino)propanenitrile.

Molecular Properties

Compound Name3-(2,4,4-trimethylpentan-2-ylamino)propanenitrile
PubChem CID573950
Molecular FormulaC11H22N2
Molecular Weight182.31 g/mol
Exact Mass182.18
IUPAC Name3-(2,4,4-trimethylpentan-2-ylamino)propanenitrile
SMILESCC(C)(C)CC(C)(C)NCCC#N
InChIInChI=1S/C11H22N2/c1-10(2,3)9-11(4,5)13-8-6-7-12/h13H,6,8-9H2,1-5H3
InChIKeyNJRROXHFUFARLU-UHFFFAOYSA-N
XLogP2.70
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(2,4,4-trimethylpentan-2-ylamino)propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,4,4-trimethylpentan-2-ylamino)propanenitrile?
The IUPAC name of 3-(2,4,4-trimethylpentan-2-ylamino)propanenitrile (CID 573950) is 3-(2,4,4-trimethylpentan-2-ylamino)propanenitrile.
What is the SMILES notation for 3-(2,4,4-trimethylpentan-2-ylamino)propanenitrile?
The canonical SMILES for 3-(2,4,4-trimethylpentan-2-ylamino)propanenitrile is CC(C)(C)CC(C)(C)NCCC#N.
What is the InChIKey of 3-(2,4,4-trimethylpentan-2-ylamino)propanenitrile?
The InChIKey is NJRROXHFUFARLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2/c1-10(2,3)9-11(4,5)13-8-6-7-12/h13H,6,8-9H2,1-5H3.
What are the key properties of 3-(2,4,4-trimethylpentan-2-ylamino)propanenitrile?
3-(2,4,4-trimethylpentan-2-ylamino)propanenitrile has a molecular weight of 182.31 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,4-trimethylpentan-2-ylamino)propanenitrile is sourced from PubChem (CID 573950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).