2-[3-(dimethylamino)propoxy]-3-methoxybenzonitrile

C13H18N2O2 — CID 20992354

IUPAC2-[3-(dimethylamino)propoxy]-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1OCCCN(C)C
InChIInChI=1S/C13H18N2O2/c1-15(2)8-5-9-17-13-11(10-14)6-4-7-12(13)16-3/h4,6-7H,5,8-9H2,1-3H3
InChIKeyIZTVPSYVZKCLHB-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.90
Rot. Bonds6

About 2-[3-(dimethylamino)propoxy]-3-methoxybenzonitrile

2-[3-(dimethylamino)propoxy]-3-methoxybenzonitrile (PubChem CID 20992354) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propoxy]-3-methoxybenzonitrile.

Molecular Properties

Compound Name2-[3-(dimethylamino)propoxy]-3-methoxybenzonitrile
PubChem CID20992354
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2-[3-(dimethylamino)propoxy]-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1OCCCN(C)C
InChIInChI=1S/C13H18N2O2/c1-15(2)8-5-9-17-13-11(10-14)6-4-7-12(13)16-3/h4,6-7H,5,8-9H2,1-3H3
InChIKeyIZTVPSYVZKCLHB-UHFFFAOYSA-N
XLogP1.90
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzonitrile
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2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzonitrile
CID 63695573
3-methoxy-2-(2-morpholin-4-ylethoxy)benzonitrile
CID 22685973
3-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]-N,N-dimethylpropan-1-amine
CID 170866694
3-methoxy-2-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzonitrile
CID 22679948
2-cyano-N-[[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]acetamide
CID 20984632
[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methanol
CID 43471611
3-methoxy-2-(1,2-oxazol-3-ylmethoxy)benzonitrile
CID 117052908
2-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]benzonitrile
CID 27099090
2-[2-(2-methoxyphenoxy)ethoxy]benzonitrile
CID 20987769

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propoxy]-3-methoxybenzonitrile?
The IUPAC name of 2-[3-(dimethylamino)propoxy]-3-methoxybenzonitrile (CID 20992354) is 2-[3-(dimethylamino)propoxy]-3-methoxybenzonitrile.
What is the SMILES notation for 2-[3-(dimethylamino)propoxy]-3-methoxybenzonitrile?
The canonical SMILES for 2-[3-(dimethylamino)propoxy]-3-methoxybenzonitrile is COc1cccc(C#N)c1OCCCN(C)C.
What is the InChIKey of 2-[3-(dimethylamino)propoxy]-3-methoxybenzonitrile?
The InChIKey is IZTVPSYVZKCLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-15(2)8-5-9-17-13-11(10-14)6-4-7-12(13)16-3/h4,6-7H,5,8-9H2,1-3H3.
What are the key properties of 2-[3-(dimethylamino)propoxy]-3-methoxybenzonitrile?
2-[3-(dimethylamino)propoxy]-3-methoxybenzonitrile has a molecular weight of 234.30 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propoxy]-3-methoxybenzonitrile is sourced from PubChem (CID 20992354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).