2-(3-hydroxypropylamino)-2-methylpropanenitrile

C7H14N2O — CID 28702592

IUPAC2-(3-hydroxypropylamino)-2-methylpropanenitrile
SMILESCC(C)(C#N)NCCCO
InChIInChI=1S/C7H14N2O/c1-7(2,6-8)9-4-3-5-10/h9-10H,3-5H2,1-2H3
InChIKeyISZDHKLFUQNSBV-UHFFFAOYSA-N
MW142.20 g/mol
LogP0.26
Rot. Bonds4

About 2-(3-hydroxypropylamino)-2-methylpropanenitrile

2-(3-hydroxypropylamino)-2-methylpropanenitrile (PubChem CID 28702592) has the molecular formula C7H14N2O and a molecular weight of 142.20 g/mol. Its IUPAC name is 2-(3-hydroxypropylamino)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(3-hydroxypropylamino)-2-methylpropanenitrile
PubChem CID28702592
Molecular FormulaC7H14N2O
Molecular Weight142.20 g/mol
Exact Mass142.11
IUPAC Name2-(3-hydroxypropylamino)-2-methylpropanenitrile
SMILESCC(C)(C#N)NCCCO
InChIInChI=1S/C7H14N2O/c1-7(2,6-8)9-4-3-5-10/h9-10H,3-5H2,1-2H3
InChIKeyISZDHKLFUQNSBV-UHFFFAOYSA-N
XLogP0.26
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 50.26
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 2-(3-hydroxypropylamino)-2-methylpropanenitrile?
The IUPAC name of 2-(3-hydroxypropylamino)-2-methylpropanenitrile (CID 28702592) is 2-(3-hydroxypropylamino)-2-methylpropanenitrile.
What is the SMILES notation for 2-(3-hydroxypropylamino)-2-methylpropanenitrile?
The canonical SMILES for 2-(3-hydroxypropylamino)-2-methylpropanenitrile is CC(C)(C#N)NCCCO.
What is the InChIKey of 2-(3-hydroxypropylamino)-2-methylpropanenitrile?
The InChIKey is ISZDHKLFUQNSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O/c1-7(2,6-8)9-4-3-5-10/h9-10H,3-5H2,1-2H3.
What are the key properties of 2-(3-hydroxypropylamino)-2-methylpropanenitrile?
2-(3-hydroxypropylamino)-2-methylpropanenitrile has a molecular weight of 142.20 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropylamino)-2-methylpropanenitrile is sourced from PubChem (CID 28702592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).