2-methoxy-5-[2-(propylamino)ethyl]benzonitrile

C13H18N2O — CID 65340802

IUPAC2-methoxy-5-[2-(propylamino)ethyl]benzonitrile
SMILESCCCNCCc1ccc(OC)c(C#N)c1
InChIInChI=1S/C13H18N2O/c1-3-7-15-8-6-11-4-5-13(16-2)12(9-11)10-14/h4-5,9,15H,3,6-8H2,1-2H3
InChIKeyGJDBSAZAABOSCQ-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.11
Rot. Bonds6

About 2-methoxy-5-[2-(propylamino)ethyl]benzonitrile

2-methoxy-5-[2-(propylamino)ethyl]benzonitrile (PubChem CID 65340802) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-methoxy-5-[2-(propylamino)ethyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-5-[2-(propylamino)ethyl]benzonitrile
PubChem CID65340802
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-methoxy-5-[2-(propylamino)ethyl]benzonitrile
SMILESCCCNCCc1ccc(OC)c(C#N)c1
InChIInChI=1S/C13H18N2O/c1-3-7-15-8-6-11-4-5-13(16-2)12(9-11)10-14/h4-5,9,15H,3,6-8H2,1-2H3
InChIKeyGJDBSAZAABOSCQ-UHFFFAOYSA-N
XLogP2.11
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(dimethylamino)ethyl]-2-methoxybenzonitrile
CID 117292810
5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxybenzonitrile
CID 65336385
5-(aminomethyl)-2-methoxybenzonitrile;hydrochloride
CID 71756830
2-methoxy-5-[(3-phenylpropylamino)methyl]benzonitrile
CID 65336201
5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile
CID 107230018
5-[[2-(cyclopenten-1-yl)ethylamino]methyl]-2-methoxybenzonitrile
CID 103845317
2-methoxy-5-[(pent-4-ynylamino)methyl]benzonitrile
CID 103701664
5-[(4-hydroxybutylamino)methyl]-2-methoxybenzonitrile
CID 106840557
2-[(3-cyano-4-methoxyphenyl)methyl-methylamino]-N-propylacetamide
CID 65344306
2-methoxy-5-[[(2-methylcyclopropyl)methylamino]methyl]benzonitrile
CID 115652162
2-methoxy-5-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile
CID 65340913
2-methoxy-5-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]benzonitrile
CID 65341146

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[2-(propylamino)ethyl]benzonitrile?
The IUPAC name of 2-methoxy-5-[2-(propylamino)ethyl]benzonitrile (CID 65340802) is 2-methoxy-5-[2-(propylamino)ethyl]benzonitrile.
What is the SMILES notation for 2-methoxy-5-[2-(propylamino)ethyl]benzonitrile?
The canonical SMILES for 2-methoxy-5-[2-(propylamino)ethyl]benzonitrile is CCCNCCc1ccc(OC)c(C#N)c1.
What is the InChIKey of 2-methoxy-5-[2-(propylamino)ethyl]benzonitrile?
The InChIKey is GJDBSAZAABOSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-3-7-15-8-6-11-4-5-13(16-2)12(9-11)10-14/h4-5,9,15H,3,6-8H2,1-2H3.
What are the key properties of 2-methoxy-5-[2-(propylamino)ethyl]benzonitrile?
2-methoxy-5-[2-(propylamino)ethyl]benzonitrile has a molecular weight of 218.30 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[2-(propylamino)ethyl]benzonitrile is sourced from PubChem (CID 65340802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).