4-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]amino]benzonitrile

C17H25N3O — CID 91614054

IUPAC4-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]amino]benzonitrile
SMILESCC(C)(C)OCN1CCC(Nc2ccc(C#N)cc2)CC1
InChIInChI=1S/C17H25N3O/c1-17(2,3)21-13-20-10-8-16(9-11-20)19-15-6-4-14(12-18)5-7-15/h4-7,16,19H,8-11,13H2,1-3H3
InChIKeySWKZAGCJZCMOGA-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.21
Rot. Bonds4

About 4-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]amino]benzonitrile

4-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]amino]benzonitrile (PubChem CID 91614054) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 4-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]amino]benzonitrile
PubChem CID91614054
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name4-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]amino]benzonitrile
SMILESCC(C)(C)OCN1CCC(Nc2ccc(C#N)cc2)CC1
InChIInChI=1S/C17H25N3O/c1-17(2,3)21-13-20-10-8-16(9-11-20)19-15-6-4-14(12-18)5-7-15/h4-7,16,19H,8-11,13H2,1-3H3
InChIKeySWKZAGCJZCMOGA-UHFFFAOYSA-N
XLogP3.21
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]amino]benzonitrile (CID 91614054) is 4-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]amino]benzonitrile is CC(C)(C)OCN1CCC(Nc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]amino]benzonitrile?
The InChIKey is SWKZAGCJZCMOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-17(2,3)21-13-20-10-8-16(9-11-20)19-15-6-4-14(12-18)5-7-15/h4-7,16,19H,8-11,13H2,1-3H3.
What are the key properties of 4-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]amino]benzonitrile?
4-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]amino]benzonitrile has a molecular weight of 287.41 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 91614054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).