3-[(2-hydroxy-2,4-dimethylpentyl)amino]propanenitrile

C10H20N2O — CID 66174666

IUPAC3-[(2-hydroxy-2,4-dimethylpentyl)amino]propanenitrile
SMILESCC(C)CC(C)(O)CNCCC#N
InChIInChI=1S/C10H20N2O/c1-9(2)7-10(3,13)8-12-6-4-5-11/h9,12-13H,4,6-8H2,1-3H3
InChIKeyJIAVQDXXYQIWTQ-UHFFFAOYSA-N
MW184.28 g/mol
LogP1.29
Rot. Bonds6

About 3-[(2-hydroxy-2,4-dimethylpentyl)amino]propanenitrile

3-[(2-hydroxy-2,4-dimethylpentyl)amino]propanenitrile (PubChem CID 66174666) has the molecular formula C10H20N2O and a molecular weight of 184.28 g/mol. Its IUPAC name is 3-[(2-hydroxy-2,4-dimethylpentyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(2-hydroxy-2,4-dimethylpentyl)amino]propanenitrile
PubChem CID66174666
Molecular FormulaC10H20N2O
Molecular Weight184.28 g/mol
Exact Mass184.16
IUPAC Name3-[(2-hydroxy-2,4-dimethylpentyl)amino]propanenitrile
SMILESCC(C)CC(C)(O)CNCCC#N
InChIInChI=1S/C10H20N2O/c1-9(2)7-10(3,13)8-12-6-4-5-11/h9,12-13H,4,6-8H2,1-3H3
InChIKeyJIAVQDXXYQIWTQ-UHFFFAOYSA-N
XLogP1.29
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-2,4-dimethylpentyl)amino]propanenitrile?
The IUPAC name of 3-[(2-hydroxy-2,4-dimethylpentyl)amino]propanenitrile (CID 66174666) is 3-[(2-hydroxy-2,4-dimethylpentyl)amino]propanenitrile.
What is the SMILES notation for 3-[(2-hydroxy-2,4-dimethylpentyl)amino]propanenitrile?
The canonical SMILES for 3-[(2-hydroxy-2,4-dimethylpentyl)amino]propanenitrile is CC(C)CC(C)(O)CNCCC#N.
What is the InChIKey of 3-[(2-hydroxy-2,4-dimethylpentyl)amino]propanenitrile?
The InChIKey is JIAVQDXXYQIWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O/c1-9(2)7-10(3,13)8-12-6-4-5-11/h9,12-13H,4,6-8H2,1-3H3.
What are the key properties of 3-[(2-hydroxy-2,4-dimethylpentyl)amino]propanenitrile?
3-[(2-hydroxy-2,4-dimethylpentyl)amino]propanenitrile has a molecular weight of 184.28 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-2,4-dimethylpentyl)amino]propanenitrile is sourced from PubChem (CID 66174666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).