3-(3-methoxy-3-methylbutoxy)-2-(methylamino)-2-phenylpropanenitrile

C16H24N2O2 — CID 106666625

IUPAC3-(3-methoxy-3-methylbutoxy)-2-(methylamino)-2-phenylpropanenitrile
SMILESCNC(C#N)(COCCC(C)(C)OC)c1ccccc1
InChIInChI=1S/C16H24N2O2/c1-15(2,19-4)10-11-20-13-16(12-17,18-3)14-8-6-5-7-9-14/h5-9,18H,10-11,13H2,1-4H3
InChIKeyQTIDJGRYWWASMG-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.46
Rot. Bonds8

About 3-(3-methoxy-3-methylbutoxy)-2-(methylamino)-2-phenylpropanenitrile

3-(3-methoxy-3-methylbutoxy)-2-(methylamino)-2-phenylpropanenitrile (PubChem CID 106666625) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-(3-methoxy-3-methylbutoxy)-2-(methylamino)-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(3-methoxy-3-methylbutoxy)-2-(methylamino)-2-phenylpropanenitrile
PubChem CID106666625
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3-(3-methoxy-3-methylbutoxy)-2-(methylamino)-2-phenylpropanenitrile
SMILESCNC(C#N)(COCCC(C)(C)OC)c1ccccc1
InChIInChI=1S/C16H24N2O2/c1-15(2,19-4)10-11-20-13-16(12-17,18-3)14-8-6-5-7-9-14/h5-9,18H,10-11,13H2,1-4H3
InChIKeyQTIDJGRYWWASMG-UHFFFAOYSA-N
XLogP2.46
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3-methoxy-3-methylbutoxy)-2-(methylamino)-2-phenylpropanenitrile 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-(3-methoxy-3-methylbutoxy)-2-(methylamino)-2-phenylpropanenitrile?
The IUPAC name of 3-(3-methoxy-3-methylbutoxy)-2-(methylamino)-2-phenylpropanenitrile (CID 106666625) is 3-(3-methoxy-3-methylbutoxy)-2-(methylamino)-2-phenylpropanenitrile.
What is the SMILES notation for 3-(3-methoxy-3-methylbutoxy)-2-(methylamino)-2-phenylpropanenitrile?
The canonical SMILES for 3-(3-methoxy-3-methylbutoxy)-2-(methylamino)-2-phenylpropanenitrile is CNC(C#N)(COCCC(C)(C)OC)c1ccccc1.
What is the InChIKey of 3-(3-methoxy-3-methylbutoxy)-2-(methylamino)-2-phenylpropanenitrile?
The InChIKey is QTIDJGRYWWASMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-15(2,19-4)10-11-20-13-16(12-17,18-3)14-8-6-5-7-9-14/h5-9,18H,10-11,13H2,1-4H3.
What are the key properties of 3-(3-methoxy-3-methylbutoxy)-2-(methylamino)-2-phenylpropanenitrile?
3-(3-methoxy-3-methylbutoxy)-2-(methylamino)-2-phenylpropanenitrile has a molecular weight of 276.38 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-3-methylbutoxy)-2-(methylamino)-2-phenylpropanenitrile is sourced from PubChem (CID 106666625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).