3-amino-2-(2,2-dimethoxyethyl)benzonitrile

C11H14N2O2 — CID 6421206

IUPAC3-amino-2-(2,2-dimethoxyethyl)benzonitrile
SMILESCOC(Cc1c(N)cccc1C#N)OC
InChIInChI=1S/C11H14N2O2/c1-14-11(15-2)6-9-8(7-12)4-3-5-10(9)13/h3-5,11H,6,13H2,1-2H3
InChIKeyMPUOJROQIXKXDY-UHFFFAOYSA-N
MW206.25 g/mol
LogP1.30
Rot. Bonds4

About 3-amino-2-(2,2-dimethoxyethyl)benzonitrile

3-amino-2-(2,2-dimethoxyethyl)benzonitrile (PubChem CID 6421206) has the molecular formula C11H14N2O2 and a molecular weight of 206.25 g/mol. Its IUPAC name is 3-amino-2-(2,2-dimethoxyethyl)benzonitrile.

Molecular Properties

Compound Name3-amino-2-(2,2-dimethoxyethyl)benzonitrile
PubChem CID6421206
Molecular FormulaC11H14N2O2
Molecular Weight206.25 g/mol
Exact Mass206.11
IUPAC Name3-amino-2-(2,2-dimethoxyethyl)benzonitrile
SMILESCOC(Cc1c(N)cccc1C#N)OC
InChIInChI=1S/C11H14N2O2/c1-14-11(15-2)6-9-8(7-12)4-3-5-10(9)13/h3-5,11H,6,13H2,1-2H3
InChIKeyMPUOJROQIXKXDY-UHFFFAOYSA-N
XLogP1.30
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2,2-dimethoxyethyl)benzonitrile?
The IUPAC name of 3-amino-2-(2,2-dimethoxyethyl)benzonitrile (CID 6421206) is 3-amino-2-(2,2-dimethoxyethyl)benzonitrile.
What is the SMILES notation for 3-amino-2-(2,2-dimethoxyethyl)benzonitrile?
The canonical SMILES for 3-amino-2-(2,2-dimethoxyethyl)benzonitrile is COC(Cc1c(N)cccc1C#N)OC.
What is the InChIKey of 3-amino-2-(2,2-dimethoxyethyl)benzonitrile?
The InChIKey is MPUOJROQIXKXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-14-11(15-2)6-9-8(7-12)4-3-5-10(9)13/h3-5,11H,6,13H2,1-2H3.
What are the key properties of 3-amino-2-(2,2-dimethoxyethyl)benzonitrile?
3-amino-2-(2,2-dimethoxyethyl)benzonitrile has a molecular weight of 206.25 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2,2-dimethoxyethyl)benzonitrile is sourced from PubChem (CID 6421206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).