2-[3-[cyclopropyl(methyl)amino]propoxy]benzonitrile

C14H18N2O — CID 43288957

IUPAC2-[3-[cyclopropyl(methyl)amino]propoxy]benzonitrile
SMILESCN(CCCOc1ccccc1C#N)C1CC1
InChIInChI=1S/C14H18N2O/c1-16(13-7-8-13)9-4-10-17-14-6-3-2-5-12(14)11-15/h2-3,5-6,13H,4,7-10H2,1H3
InChIKeyDAXIPUMHKCSMOH-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.42
Rot. Bonds6

About 2-[3-[cyclopropyl(methyl)amino]propoxy]benzonitrile

2-[3-[cyclopropyl(methyl)amino]propoxy]benzonitrile (PubChem CID 43288957) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-[3-[cyclopropyl(methyl)amino]propoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-[cyclopropyl(methyl)amino]propoxy]benzonitrile
PubChem CID43288957
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name2-[3-[cyclopropyl(methyl)amino]propoxy]benzonitrile
SMILESCN(CCCOc1ccccc1C#N)C1CC1
InChIInChI=1S/C14H18N2O/c1-16(13-7-8-13)9-4-10-17-14-6-3-2-5-12(14)11-15/h2-3,5-6,13H,4,7-10H2,1H3
InChIKeyDAXIPUMHKCSMOH-UHFFFAOYSA-N
XLogP2.42
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[cycloheptyl(methyl)amino]propoxy]benzonitrile
CID 43614065
2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzonitrile
CID 63695573
2-[3-[benzyl(methyl)amino]propoxy]benzonitrile
CID 43288640
2-[2-[1-cyclopropylethyl(methyl)amino]ethoxy]benzonitrile
CID 43569118
2-[2-[ethyl(methyl)amino]ethoxy]benzonitrile
CID 43288930
2-[3-[(2-hydroxy-2-methylpropyl)-methylamino]propoxy]benzonitrile
CID 79381147
2-[2-[3-hydroxypropyl(methyl)amino]ethoxy]benzonitrile
CID 113233526
2-(3-chloropropoxy)benzonitrile
CID 14407183
2-(3-prop-2-ynoxypropoxy)benzonitrile
CID 43289788
2-[3-(2-butoxyethoxy)propoxy]benzonitrile
CID 43289686
2-[2-[methyl(2-methylpropyl)amino]ethoxy]benzonitrile
CID 43289050
2-[2-(2-phenylphenoxy)ethoxy]benzonitrile
CID 22685600

Frequently Asked Questions

What is the IUPAC name of 2-[3-[cyclopropyl(methyl)amino]propoxy]benzonitrile?
The IUPAC name of 2-[3-[cyclopropyl(methyl)amino]propoxy]benzonitrile (CID 43288957) is 2-[3-[cyclopropyl(methyl)amino]propoxy]benzonitrile.
What is the SMILES notation for 2-[3-[cyclopropyl(methyl)amino]propoxy]benzonitrile?
The canonical SMILES for 2-[3-[cyclopropyl(methyl)amino]propoxy]benzonitrile is CN(CCCOc1ccccc1C#N)C1CC1.
What is the InChIKey of 2-[3-[cyclopropyl(methyl)amino]propoxy]benzonitrile?
The InChIKey is DAXIPUMHKCSMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-16(13-7-8-13)9-4-10-17-14-6-3-2-5-12(14)11-15/h2-3,5-6,13H,4,7-10H2,1H3.
What are the key properties of 2-[3-[cyclopropyl(methyl)amino]propoxy]benzonitrile?
2-[3-[cyclopropyl(methyl)amino]propoxy]benzonitrile has a molecular weight of 230.31 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[cyclopropyl(methyl)amino]propoxy]benzonitrile is sourced from PubChem (CID 43288957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).