3-(3-aminophenoxy)-2-methylpropanenitrile

C10H12N2O — CID 61036010

IUPAC3-(3-aminophenoxy)-2-methylpropanenitrile
SMILESCC(C#N)COc1cccc(N)c1
InChIInChI=1S/C10H12N2O/c1-8(6-11)7-13-10-4-2-3-9(12)5-10/h2-5,8H,7,12H2,1H3
InChIKeyBSNTXCLWTGGWLQ-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.81
Rot. Bonds3

About 3-(3-aminophenoxy)-2-methylpropanenitrile

3-(3-aminophenoxy)-2-methylpropanenitrile (PubChem CID 61036010) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 3-(3-aminophenoxy)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(3-aminophenoxy)-2-methylpropanenitrile
PubChem CID61036010
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name3-(3-aminophenoxy)-2-methylpropanenitrile
SMILESCC(C#N)COc1cccc(N)c1
InChIInChI=1S/C10H12N2O/c1-8(6-11)7-13-10-4-2-3-9(12)5-10/h2-5,8H,7,12H2,1H3
InChIKeyBSNTXCLWTGGWLQ-UHFFFAOYSA-N
XLogP1.81
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.81
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-Ethoxyaniline
CID 9076
3-Methoxyaniline
CID 10824
2,5-Diaminoanisole
CID 21379
4-Hexyloxyaniline
CID 38360
o-Phenetidine
CID 7203
3-Ethoxyaniline
CID 12120
4-Butyloxyaniline
CID 20352
Benzenamine, 4-propoxy-
CID 78221
1,2-Benzenediamine, 4-(4-aminophenoxy)-
CID 80434
2-Butoxyaniline
CID 138265
4-Ethoxy-1,2-benzenediamine
CID 14532
3-Benzyloxyaniline
CID 92892

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenoxy)-2-methylpropanenitrile?
The IUPAC name of 3-(3-aminophenoxy)-2-methylpropanenitrile (CID 61036010) is 3-(3-aminophenoxy)-2-methylpropanenitrile.
What is the SMILES notation for 3-(3-aminophenoxy)-2-methylpropanenitrile?
The canonical SMILES for 3-(3-aminophenoxy)-2-methylpropanenitrile is CC(C#N)COc1cccc(N)c1.
What is the InChIKey of 3-(3-aminophenoxy)-2-methylpropanenitrile?
The InChIKey is BSNTXCLWTGGWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-8(6-11)7-13-10-4-2-3-9(12)5-10/h2-5,8H,7,12H2,1H3.
What are the key properties of 3-(3-aminophenoxy)-2-methylpropanenitrile?
3-(3-aminophenoxy)-2-methylpropanenitrile has a molecular weight of 176.22 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenoxy)-2-methylpropanenitrile is sourced from PubChem (CID 61036010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).