3-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzonitrile

C16H22N2O — CID 63955781

IUPAC3-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzonitrile
SMILESCCN(CCCOc1cccc(C#N)c1)CC1CC1
InChIInChI=1S/C16H22N2O/c1-2-18(13-14-7-8-14)9-4-10-19-16-6-3-5-15(11-16)12-17/h3,5-6,11,14H,2,4,7-10,13H2,1H3
InChIKeyPFGJBXUSWWWHQX-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.06
Rot. Bonds8

About 3-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzonitrile

3-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzonitrile (PubChem CID 63955781) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 3-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzonitrile
PubChem CID63955781
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name3-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzonitrile
SMILESCCN(CCCOc1cccc(C#N)c1)CC1CC1
InChIInChI=1S/C16H22N2O/c1-2-18(13-14-7-8-14)9-4-10-19-16-6-3-5-15(11-16)12-17/h3,5-6,11,14H,2,4,7-10,13H2,1H3
InChIKeyPFGJBXUSWWWHQX-UHFFFAOYSA-N
XLogP3.06
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.06
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

3-[2-[cyclobutylmethyl(ethyl)amino]ethoxy]benzonitrile
CID 107398684
4-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzonitrile
CID 63956799
3-[2-(diethylamino)ethoxy]benzonitrile
CID 22683313
3-[4-(aminomethyl)phenoxy]-N-(cyclopropylmethyl)-N-ethylpropan-1-amine
CID 63954103
3-[2-[cyclopropyl(methyl)amino]ethoxy]benzonitrile
CID 43288952
3-[3-[cyclobutyl(2-hydroxyethyl)amino]propoxy]benzonitrile
CID 102676503
3-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzonitrile
CID 43288713
3-[3-[cyclopropylmethyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 54884113
3-[2-[methyl-(2-methyloxolan-3-yl)amino]ethoxy]benzonitrile
CID 82738529
3-[3-[methyl-[(1R,2S)-2-methylsulfonylcyclopentyl]amino]propoxy]benzonitrile
CID 97061253
3-(3-cyclopentyloxypropoxy)benzonitrile
CID 43289282
3-(6-bromohexoxy)benzonitrile
CID 13450889

Frequently Asked Questions

What is the IUPAC name of 3-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzonitrile?
The IUPAC name of 3-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzonitrile (CID 63955781) is 3-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzonitrile.
What is the SMILES notation for 3-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzonitrile?
The canonical SMILES for 3-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzonitrile is CCN(CCCOc1cccc(C#N)c1)CC1CC1.
What is the InChIKey of 3-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzonitrile?
The InChIKey is PFGJBXUSWWWHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-2-18(13-14-7-8-14)9-4-10-19-16-6-3-5-15(11-16)12-17/h3,5-6,11,14H,2,4,7-10,13H2,1H3.
What are the key properties of 3-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzonitrile?
3-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzonitrile has a molecular weight of 258.37 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzonitrile is sourced from PubChem (CID 63955781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).