3-methoxy-5-[3-(methylamino)propoxy]benzonitrile

C12H16N2O2 — CID 103568078

IUPAC3-methoxy-5-[3-(methylamino)propoxy]benzonitrile
SMILESCNCCCOc1cc(C#N)cc(OC)c1
InChIInChI=1S/C12H16N2O2/c1-14-4-3-5-16-12-7-10(9-13)6-11(8-12)15-2/h6-8,14H,3-5H2,1-2H3
InChIKeyFPUNDCHAANRWLM-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.56
Rot. Bonds6

About 3-methoxy-5-[3-(methylamino)propoxy]benzonitrile

3-methoxy-5-[3-(methylamino)propoxy]benzonitrile (PubChem CID 103568078) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-methoxy-5-[3-(methylamino)propoxy]benzonitrile.

Molecular Properties

Compound Name3-methoxy-5-[3-(methylamino)propoxy]benzonitrile
PubChem CID103568078
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name3-methoxy-5-[3-(methylamino)propoxy]benzonitrile
SMILESCNCCCOc1cc(C#N)cc(OC)c1
InChIInChI=1S/C12H16N2O2/c1-14-4-3-5-16-12-7-10(9-13)6-11(8-12)15-2/h6-8,14H,3-5H2,1-2H3
InChIKeyFPUNDCHAANRWLM-UHFFFAOYSA-N
XLogP1.56
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.56
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

3-(2-cyanoethoxy)-5-methoxybenzonitrile
CID 103566780
3-(6-hydroxyhexoxy)-5-methoxybenzonitrile
CID 103577964
3-methoxy-5-pent-4-ynoxybenzonitrile
CID 103567166
4-[2-(methylamino)ethoxy]benzonitrile;hydrochloride
CID 146277545
3-[(5-methoxy-3-pyridinyl)oxy]-N-methylpropan-1-amine
CID 10176531
3-(3-cyano-5-methoxyphenoxy)propanoic acid
CID 103566186
3-methoxy-5-(3-methylbut-3-enoxy)benzonitrile
CID 103566906
2-(3-cyano-5-methoxyphenoxy)ethanesulfonamide
CID 103568365
5-(4-methoxyphenoxy)-N-methylpentan-1-amine
CID 62458714
N-[2-(3,5-dimethoxyphenoxy)ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119822601
3-methoxy-5-(2-methylpropoxy)benzonitrile
CID 103566832
3-methoxy-5-prop-2-enoxybenzonitrile
CID 103566833

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-[3-(methylamino)propoxy]benzonitrile?
The IUPAC name of 3-methoxy-5-[3-(methylamino)propoxy]benzonitrile (CID 103568078) is 3-methoxy-5-[3-(methylamino)propoxy]benzonitrile.
What is the SMILES notation for 3-methoxy-5-[3-(methylamino)propoxy]benzonitrile?
The canonical SMILES for 3-methoxy-5-[3-(methylamino)propoxy]benzonitrile is CNCCCOc1cc(C#N)cc(OC)c1.
What is the InChIKey of 3-methoxy-5-[3-(methylamino)propoxy]benzonitrile?
The InChIKey is FPUNDCHAANRWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-14-4-3-5-16-12-7-10(9-13)6-11(8-12)15-2/h6-8,14H,3-5H2,1-2H3.
What are the key properties of 3-methoxy-5-[3-(methylamino)propoxy]benzonitrile?
3-methoxy-5-[3-(methylamino)propoxy]benzonitrile has a molecular weight of 220.27 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-[3-(methylamino)propoxy]benzonitrile is sourced from PubChem (CID 103568078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).