3-[1-[4-(2-methylpropoxy)phenyl]ethylamino]propanenitrile

C15H22N2O — CID 43207709

IUPAC3-[1-[4-(2-methylpropoxy)phenyl]ethylamino]propanenitrile
SMILESCC(C)COc1ccc(C(C)NCCC#N)cc1
InChIInChI=1S/C15H22N2O/c1-12(2)11-18-15-7-5-14(6-8-15)13(3)17-10-4-9-16/h5-8,12-13,17H,4,10-11H2,1-3H3
InChIKeyNEORUYFKPPSTSV-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.29
Rot. Bonds7

About 3-[1-[4-(2-methylpropoxy)phenyl]ethylamino]propanenitrile

3-[1-[4-(2-methylpropoxy)phenyl]ethylamino]propanenitrile (PubChem CID 43207709) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 3-[1-[4-(2-methylpropoxy)phenyl]ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[1-[4-(2-methylpropoxy)phenyl]ethylamino]propanenitrile
PubChem CID43207709
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name3-[1-[4-(2-methylpropoxy)phenyl]ethylamino]propanenitrile
SMILESCC(C)COc1ccc(C(C)NCCC#N)cc1
InChIInChI=1S/C15H22N2O/c1-12(2)11-18-15-7-5-14(6-8-15)13(3)17-10-4-9-16/h5-8,12-13,17H,4,10-11H2,1-3H3
InChIKeyNEORUYFKPPSTSV-UHFFFAOYSA-N
XLogP3.29
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.29
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

3-[1-(4-chlorophenyl)ethylamino]propanenitrile
CID 43183179
2,3-dimethyl-N-[1-[4-(2-methylpropoxy)phenyl]ethyl]butan-1-amine
CID 64570267
3-[1-[4-(dimethylamino)phenyl]ethylamino]propanenitrile
CID 43771530
1-[[1-[4-(2-methylpropoxy)phenyl]ethylamino]methyl]cyclopentan-1-ol
CID 65107204
N-(2-cyclopentylethyl)-1-[4-(2-methylpropoxy)phenyl]ethanamine
CID 63450652
3-ethenoxy-N-[1-[4-(2-methylpropoxy)phenyl]ethyl]propan-1-amine
CID 43102840
N-(cyclopentylmethyl)-1-[4-(2-methylpropoxy)phenyl]ethanamine
CID 43370779
2-[4-[1-(3-aminopropylamino)ethyl]phenoxy]acetonitrile
CID 55021387
2-[4-[1-(pent-4-enylamino)ethyl]phenoxy]acetonitrile
CID 113350674
N-ethyl-3-[1-[4-(2-methylpropoxy)phenyl]ethylamino]propanamide
CID 115902066
4-[4-[1-(methylamino)ethyl]phenoxy]butanenitrile
CID 60880983
2,2-dimethyl-N-[1-[4-(2-methylpropoxy)phenyl]ethyl]butan-1-amine
CID 103460601

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(2-methylpropoxy)phenyl]ethylamino]propanenitrile?
The IUPAC name of 3-[1-[4-(2-methylpropoxy)phenyl]ethylamino]propanenitrile (CID 43207709) is 3-[1-[4-(2-methylpropoxy)phenyl]ethylamino]propanenitrile.
What is the SMILES notation for 3-[1-[4-(2-methylpropoxy)phenyl]ethylamino]propanenitrile?
The canonical SMILES for 3-[1-[4-(2-methylpropoxy)phenyl]ethylamino]propanenitrile is CC(C)COc1ccc(C(C)NCCC#N)cc1.
What is the InChIKey of 3-[1-[4-(2-methylpropoxy)phenyl]ethylamino]propanenitrile?
The InChIKey is NEORUYFKPPSTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-12(2)11-18-15-7-5-14(6-8-15)13(3)17-10-4-9-16/h5-8,12-13,17H,4,10-11H2,1-3H3.
What are the key properties of 3-[1-[4-(2-methylpropoxy)phenyl]ethylamino]propanenitrile?
3-[1-[4-(2-methylpropoxy)phenyl]ethylamino]propanenitrile has a molecular weight of 246.35 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(2-methylpropoxy)phenyl]ethylamino]propanenitrile is sourced from PubChem (CID 43207709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).