2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzonitrile

C16H25N3O — CID 63695573

IUPAC2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzonitrile
SMILESCN(C)CCCN(C)CCCOc1ccccc1C#N
InChIInChI=1S/C16H25N3O/c1-18(2)10-6-11-19(3)12-7-13-20-16-9-5-4-8-15(16)14-17/h4-5,8-9H,6-7,10-13H2,1-3H3
InChIKeyQMCISZFWUIORPW-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.21
Rot. Bonds9

About 2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzonitrile

2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzonitrile (PubChem CID 63695573) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzonitrile
PubChem CID63695573
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzonitrile
SMILESCN(C)CCCN(C)CCCOc1ccccc1C#N
InChIInChI=1S/C16H25N3O/c1-18(2)10-6-11-19(3)12-7-13-20-16-9-5-4-8-15(16)14-17/h4-5,8-9H,6-7,10-13H2,1-3H3
InChIKeyQMCISZFWUIORPW-UHFFFAOYSA-N
XLogP2.21
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[3-hydroxypropyl(methyl)amino]ethoxy]benzonitrile
CID 113233526
2-[3-[benzyl(methyl)amino]propoxy]benzonitrile
CID 43288640
2-[3-[(2-hydroxy-2-methylpropyl)-methylamino]propoxy]benzonitrile
CID 79381147
2-[2-[ethyl(methyl)amino]ethoxy]benzonitrile
CID 43288930
2-[3-[cyclopropyl(methyl)amino]propoxy]benzonitrile
CID 43288957
2-[2-[methyl(2-methylpropyl)amino]ethoxy]benzonitrile
CID 43289050
2-[3-[cycloheptyl(methyl)amino]propoxy]benzonitrile
CID 43614065
2-(3-chloropropoxy)benzonitrile
CID 14407183
2-[3-(dimethylamino)propoxy]-3-methoxybenzonitrile
CID 20992354
2-[2-[methyl(2-pyridin-2-ylethyl)amino]ethoxy]benzonitrile
CID 43288846
2-[2-(4-fluoro-N-methylanilino)ethoxy]benzonitrile
CID 61221871
2-[2-[methyl(pyridin-2-ylmethyl)amino]ethoxy]benzonitrile
CID 43564981

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzonitrile?
The IUPAC name of 2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzonitrile (CID 63695573) is 2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzonitrile.
What is the SMILES notation for 2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzonitrile?
The canonical SMILES for 2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzonitrile is CN(C)CCCN(C)CCCOc1ccccc1C#N.
What is the InChIKey of 2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzonitrile?
The InChIKey is QMCISZFWUIORPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-18(2)10-6-11-19(3)12-7-13-20-16-9-5-4-8-15(16)14-17/h4-5,8-9H,6-7,10-13H2,1-3H3.
What are the key properties of 2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzonitrile?
2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzonitrile has a molecular weight of 275.40 g/mol, XLogP of 2.21, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzonitrile is sourced from PubChem (CID 63695573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).