3-(3,4-dimethoxyphenyl)-N-ethoxypropanenitrilium

C13H18NO3+ — CID 153340180

IUPAC3-(3,4-dimethoxyphenyl)-N-ethoxypropanenitrilium
SMILESCCO[N+]#CCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C13H18NO3/c1-4-17-14-9-5-6-11-7-8-12(15-2)13(10-11)16-3/h7-8,10H,4-6H2,1-3H3/q+1
InChIKeyMUKDEQRALHEOJD-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.92
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-N-ethoxypropanenitrilium

3-(3,4-dimethoxyphenyl)-N-ethoxypropanenitrilium (PubChem CID 153340180) has the molecular formula C13H18NO3+ and a molecular weight of 236.29 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-ethoxypropanenitrilium.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-ethoxypropanenitrilium
PubChem CID153340180
Molecular FormulaC13H18NO3+
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name3-(3,4-dimethoxyphenyl)-N-ethoxypropanenitrilium
SMILESCCO[N+]#CCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C13H18NO3/c1-4-17-14-9-5-6-11-7-8-12(15-2)13(10-11)16-3/h7-8,10H,4-6H2,1-3H3/q+1
InChIKeyMUKDEQRALHEOJD-UHFFFAOYSA-N
XLogP2.92
TPSA32.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethoxy-4-pent-3-ynylbenzene
CID 54333126
1,2-dimethoxy-4-propylbenzene;methane
CID 159623020
4-[5-[5-(3,4-dimethoxyphenyl)pent-2-ynoxy]pent-3-ynyl]-1,2-dimethoxybenzene
CID 139884870
4-(3,3-diethoxypropyl)-1,2-dimethoxybenzene
CID 16637893
4-[2-[2-(3,4-dimethoxyphenyl)ethyldiselanyl]ethyl]-1,2-dimethoxybenzene
CID 13133800
2-(3,4-dimethoxyphenyl)ethanamine;hydroiodide
CID 46741035
2-(3,4-dimethoxyphenyl)ethoxy-trimethylsilane
CID 121004210
1-(3,4-dimethoxyphenyl)hexane-3,4-diol
CID 83928894
3-(3,4-dimethoxyphenyl)propan-1-amine
CID 2281053
bis[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 5715
N-[2-(3,4-dimethoxyphenyl)ethyl]propan-2-imine
CID 10857049
4-(2-chloroethyl)-2-ethoxy-1-methoxybenzene
CID 68520783

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-ethoxypropanenitrilium?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-ethoxypropanenitrilium (CID 153340180) is 3-(3,4-dimethoxyphenyl)-N-ethoxypropanenitrilium.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-ethoxypropanenitrilium?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-ethoxypropanenitrilium is CCO[N+]#CCCc1ccc(OC)c(OC)c1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-ethoxypropanenitrilium?
The InChIKey is MUKDEQRALHEOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18NO3/c1-4-17-14-9-5-6-11-7-8-12(15-2)13(10-11)16-3/h7-8,10H,4-6H2,1-3H3/q+1.
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-ethoxypropanenitrilium?
3-(3,4-dimethoxyphenyl)-N-ethoxypropanenitrilium has a molecular weight of 236.29 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-ethoxypropanenitrilium is sourced from PubChem (CID 153340180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).