2-amino-6-[(1-tert-butylpiperidin-3-yl)methoxy]benzonitrile

C17H25N3O — CID 66747524

IUPAC2-amino-6-[(1-tert-butylpiperidin-3-yl)methoxy]benzonitrile
SMILESCC(C)(C)N1CCCC(COc2cccc(N)c2C#N)C1
InChIInChI=1S/C17H25N3O/c1-17(2,3)20-9-5-6-13(11-20)12-21-16-8-4-7-15(19)14(16)10-18/h4,7-8,13H,5-6,9,11-12,19H2,1-3H3
InChIKeyYUHAWIMGXPMYBF-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.03
Rot. Bonds3

About 2-amino-6-[(1-tert-butylpiperidin-3-yl)methoxy]benzonitrile

2-amino-6-[(1-tert-butylpiperidin-3-yl)methoxy]benzonitrile (PubChem CID 66747524) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-amino-6-[(1-tert-butylpiperidin-3-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name2-amino-6-[(1-tert-butylpiperidin-3-yl)methoxy]benzonitrile
PubChem CID66747524
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name2-amino-6-[(1-tert-butylpiperidin-3-yl)methoxy]benzonitrile
SMILESCC(C)(C)N1CCCC(COc2cccc(N)c2C#N)C1
InChIInChI=1S/C17H25N3O/c1-17(2,3)20-9-5-6-13(11-20)12-21-16-8-4-7-15(19)14(16)10-18/h4,7-8,13H,5-6,9,11-12,19H2,1-3H3
InChIKeyYUHAWIMGXPMYBF-UHFFFAOYSA-N
XLogP3.03
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(1-tert-butylpiperidin-3-yl)methoxy]benzonitrile?
The IUPAC name of 2-amino-6-[(1-tert-butylpiperidin-3-yl)methoxy]benzonitrile (CID 66747524) is 2-amino-6-[(1-tert-butylpiperidin-3-yl)methoxy]benzonitrile.
What is the SMILES notation for 2-amino-6-[(1-tert-butylpiperidin-3-yl)methoxy]benzonitrile?
The canonical SMILES for 2-amino-6-[(1-tert-butylpiperidin-3-yl)methoxy]benzonitrile is CC(C)(C)N1CCCC(COc2cccc(N)c2C#N)C1.
What is the InChIKey of 2-amino-6-[(1-tert-butylpiperidin-3-yl)methoxy]benzonitrile?
The InChIKey is YUHAWIMGXPMYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-17(2,3)20-9-5-6-13(11-20)12-21-16-8-4-7-15(19)14(16)10-18/h4,7-8,13H,5-6,9,11-12,19H2,1-3H3.
What are the key properties of 2-amino-6-[(1-tert-butylpiperidin-3-yl)methoxy]benzonitrile?
2-amino-6-[(1-tert-butylpiperidin-3-yl)methoxy]benzonitrile has a molecular weight of 287.41 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(1-tert-butylpiperidin-3-yl)methoxy]benzonitrile is sourced from PubChem (CID 66747524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).