3-amino-4-propan-2-yloxybenzonitrile

C10H12N2O — CID 43518279

IUPAC3-amino-4-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(C#N)cc1N
InChIInChI=1S/C10H12N2O/c1-7(2)13-10-4-3-8(6-11)5-9(10)12/h3-5,7H,12H2,1-2H3
InChIKeyOVRYGMBCMISUCI-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.93
Rot. Bonds2

About 3-amino-4-propan-2-yloxybenzonitrile

3-amino-4-propan-2-yloxybenzonitrile (PubChem CID 43518279) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 3-amino-4-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name3-amino-4-propan-2-yloxybenzonitrile
PubChem CID43518279
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name3-amino-4-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(C#N)cc1N
InChIInChI=1S/C10H12N2O/c1-7(2)13-10-4-3-8(6-11)5-9(10)12/h3-5,7H,12H2,1-2H3
InChIKeyOVRYGMBCMISUCI-UHFFFAOYSA-N
XLogP1.93
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-propan-2-yloxybenzonitrile
CID 18424073
2-(2-amino-4-cyanophenoxy)-N-(2-methylpropyl)propanamide
CID 61388593
4-(4-amino-N-methyl-3-propan-2-yloxyanilino)benzonitrile
CID 83005105
2,5-di(propan-2-yloxy)aniline
CID 18997718
4-(aminooxymethyl)-3-propan-2-yloxybenzonitrile
CID 69433207
3-amino-4-propan-2-yloxybenzenethiol
CID 155017605
3-(4-amino-3-propan-2-yloxyanilino)-4-methylbenzonitrile
CID 83005086
3-(4-amino-N-methyl-3-propan-2-yloxyanilino)benzonitrile
CID 83005106
4,5-di(propan-2-yloxy)benzene-1,2-dicarbonitrile
CID 141478282
3-amino-4-propan-2-ylsulfanylbenzonitrile
CID 60884054
3-amino-4-[2-(dimethylamino)ethoxy]benzonitrile
CID 61103813
3-amino-4-(2,3,5-trimethylphenoxy)benzonitrile
CID 43518303

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-propan-2-yloxybenzonitrile?
The IUPAC name of 3-amino-4-propan-2-yloxybenzonitrile (CID 43518279) is 3-amino-4-propan-2-yloxybenzonitrile.
What is the SMILES notation for 3-amino-4-propan-2-yloxybenzonitrile?
The canonical SMILES for 3-amino-4-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(C#N)cc1N.
What is the InChIKey of 3-amino-4-propan-2-yloxybenzonitrile?
The InChIKey is OVRYGMBCMISUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-7(2)13-10-4-3-8(6-11)5-9(10)12/h3-5,7H,12H2,1-2H3.
What are the key properties of 3-amino-4-propan-2-yloxybenzonitrile?
3-amino-4-propan-2-yloxybenzonitrile has a molecular weight of 176.22 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-propan-2-yloxybenzonitrile is sourced from PubChem (CID 43518279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).