3-[1-(3,4-dimethoxyphenyl)propylamino]propanenitrile

C14H20N2O2 — CID 43207726

IUPAC3-[1-(3,4-dimethoxyphenyl)propylamino]propanenitrile
SMILESCCC(NCCC#N)c1ccc(OC)c(OC)c1
InChIInChI=1S/C14H20N2O2/c1-4-12(16-9-5-8-15)11-6-7-13(17-2)14(10-11)18-3/h6-7,10,12,16H,4-5,9H2,1-3H3
InChIKeyFWWGJSSWRAPXJK-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.66
Rot. Bonds7

About 3-[1-(3,4-dimethoxyphenyl)propylamino]propanenitrile

3-[1-(3,4-dimethoxyphenyl)propylamino]propanenitrile (PubChem CID 43207726) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-[1-(3,4-dimethoxyphenyl)propylamino]propanenitrile.

Molecular Properties

Compound Name3-[1-(3,4-dimethoxyphenyl)propylamino]propanenitrile
PubChem CID43207726
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name3-[1-(3,4-dimethoxyphenyl)propylamino]propanenitrile
SMILESCCC(NCCC#N)c1ccc(OC)c(OC)c1
InChIInChI=1S/C14H20N2O2/c1-4-12(16-9-5-8-15)11-6-7-13(17-2)14(10-11)18-3/h6-7,10,12,16H,4-5,9H2,1-3H3
InChIKeyFWWGJSSWRAPXJK-UHFFFAOYSA-N
XLogP2.66
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)propan-1-amine
CID 43200660
1-(3,4-dimethoxyphenyl)-N-ethylpropan-1-amine
CID 43200497
N-[1-(3,4-dimethoxyphenyl)propyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 62634495
4-[1-(3,4-dimethoxyphenyl)propylamino]butan-2-ol
CID 64912152
N-[1-(3,4-dimethoxyphenyl)propyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62636259
1-(3,4-dimethoxyphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine
CID 103778096
1-(3,4-dimethoxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 57046449
1-(3,4-dimethoxyphenyl)-N-(2-methoxypropyl)propan-1-amine
CID 102696299
1-(3,4-dimethoxyphenyl)-N-propylbutan-1-amine
CID 43494599
3-[1-(3-fluorophenyl)propylamino]propanenitrile
CID 114871129
1-(4-methoxy-3-methylphenyl)-N-propylpropan-1-amine
CID 43498177
1-(3,4-dimethoxyphenyl)-N-prop-2-enylpropan-1-amine
CID 43200540

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dimethoxyphenyl)propylamino]propanenitrile?
The IUPAC name of 3-[1-(3,4-dimethoxyphenyl)propylamino]propanenitrile (CID 43207726) is 3-[1-(3,4-dimethoxyphenyl)propylamino]propanenitrile.
What is the SMILES notation for 3-[1-(3,4-dimethoxyphenyl)propylamino]propanenitrile?
The canonical SMILES for 3-[1-(3,4-dimethoxyphenyl)propylamino]propanenitrile is CCC(NCCC#N)c1ccc(OC)c(OC)c1.
What is the InChIKey of 3-[1-(3,4-dimethoxyphenyl)propylamino]propanenitrile?
The InChIKey is FWWGJSSWRAPXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-4-12(16-9-5-8-15)11-6-7-13(17-2)14(10-11)18-3/h6-7,10,12,16H,4-5,9H2,1-3H3.
What are the key properties of 3-[1-(3,4-dimethoxyphenyl)propylamino]propanenitrile?
3-[1-(3,4-dimethoxyphenyl)propylamino]propanenitrile has a molecular weight of 248.33 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-dimethoxyphenyl)propylamino]propanenitrile is sourced from PubChem (CID 43207726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).