2-(3-hydroxypropylamino)-4,4-dimethylpentanenitrile

C10H20N2O — CID 62952132

IUPAC2-(3-hydroxypropylamino)-4,4-dimethylpentanenitrile
SMILESCC(C)(C)CC(C#N)NCCCO
InChIInChI=1S/C10H20N2O/c1-10(2,3)7-9(8-11)12-5-4-6-13/h9,12-13H,4-7H2,1-3H3
InChIKeyUUXRXJJHPSRUKN-UHFFFAOYSA-N
MW184.28 g/mol
LogP1.29
Rot. Bonds5

About 2-(3-hydroxypropylamino)-4,4-dimethylpentanenitrile

2-(3-hydroxypropylamino)-4,4-dimethylpentanenitrile (PubChem CID 62952132) has the molecular formula C10H20N2O and a molecular weight of 184.28 g/mol. Its IUPAC name is 2-(3-hydroxypropylamino)-4,4-dimethylpentanenitrile.

Molecular Properties

Compound Name2-(3-hydroxypropylamino)-4,4-dimethylpentanenitrile
PubChem CID62952132
Molecular FormulaC10H20N2O
Molecular Weight184.28 g/mol
Exact Mass184.16
IUPAC Name2-(3-hydroxypropylamino)-4,4-dimethylpentanenitrile
SMILESCC(C)(C)CC(C#N)NCCCO
InChIInChI=1S/C10H20N2O/c1-10(2,3)7-9(8-11)12-5-4-6-13/h9,12-13H,4-7H2,1-3H3
InChIKeyUUXRXJJHPSRUKN-UHFFFAOYSA-N
XLogP1.29
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-hydroxypropylamino)-4,4-dimethylpentanenitrile 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 2-(3-hydroxypropylamino)-4,4-dimethylpentanenitrile?
The IUPAC name of 2-(3-hydroxypropylamino)-4,4-dimethylpentanenitrile (CID 62952132) is 2-(3-hydroxypropylamino)-4,4-dimethylpentanenitrile.
What is the SMILES notation for 2-(3-hydroxypropylamino)-4,4-dimethylpentanenitrile?
The canonical SMILES for 2-(3-hydroxypropylamino)-4,4-dimethylpentanenitrile is CC(C)(C)CC(C#N)NCCCO.
What is the InChIKey of 2-(3-hydroxypropylamino)-4,4-dimethylpentanenitrile?
The InChIKey is UUXRXJJHPSRUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O/c1-10(2,3)7-9(8-11)12-5-4-6-13/h9,12-13H,4-7H2,1-3H3.
What are the key properties of 2-(3-hydroxypropylamino)-4,4-dimethylpentanenitrile?
2-(3-hydroxypropylamino)-4,4-dimethylpentanenitrile has a molecular weight of 184.28 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropylamino)-4,4-dimethylpentanenitrile is sourced from PubChem (CID 62952132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).