4-(3-amino-1-tert-butylpiperidin-4-yl)benzonitrile

C16H23N3 — CID 129188123

IUPAC4-(3-amino-1-tert-butylpiperidin-4-yl)benzonitrile
SMILESCC(C)(C)N1CCC(c2ccc(C#N)cc2)C(N)C1
InChIInChI=1S/C16H23N3/c1-16(2,3)19-9-8-14(15(18)11-19)13-6-4-12(10-17)5-7-13/h4-7,14-15H,8-9,11,18H2,1-3H3
InChIKeyCAEGWQXMPAMLCD-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.47
Rot. Bonds1

About 4-(3-amino-1-tert-butylpiperidin-4-yl)benzonitrile

4-(3-amino-1-tert-butylpiperidin-4-yl)benzonitrile (PubChem CID 129188123) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 4-(3-amino-1-tert-butylpiperidin-4-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-amino-1-tert-butylpiperidin-4-yl)benzonitrile
PubChem CID129188123
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name4-(3-amino-1-tert-butylpiperidin-4-yl)benzonitrile
SMILESCC(C)(C)N1CCC(c2ccc(C#N)cc2)C(N)C1
InChIInChI=1S/C16H23N3/c1-16(2,3)19-9-8-14(15(18)11-19)13-6-4-12(10-17)5-7-13/h4-7,14-15H,8-9,11,18H2,1-3H3
InChIKeyCAEGWQXMPAMLCD-UHFFFAOYSA-N
XLogP2.47
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-1-tert-butylpiperidin-4-yl)benzonitrile?
The IUPAC name of 4-(3-amino-1-tert-butylpiperidin-4-yl)benzonitrile (CID 129188123) is 4-(3-amino-1-tert-butylpiperidin-4-yl)benzonitrile.
What is the SMILES notation for 4-(3-amino-1-tert-butylpiperidin-4-yl)benzonitrile?
The canonical SMILES for 4-(3-amino-1-tert-butylpiperidin-4-yl)benzonitrile is CC(C)(C)N1CCC(c2ccc(C#N)cc2)C(N)C1.
What is the InChIKey of 4-(3-amino-1-tert-butylpiperidin-4-yl)benzonitrile?
The InChIKey is CAEGWQXMPAMLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-16(2,3)19-9-8-14(15(18)11-19)13-6-4-12(10-17)5-7-13/h4-7,14-15H,8-9,11,18H2,1-3H3.
What are the key properties of 4-(3-amino-1-tert-butylpiperidin-4-yl)benzonitrile?
4-(3-amino-1-tert-butylpiperidin-4-yl)benzonitrile has a molecular weight of 257.38 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-1-tert-butylpiperidin-4-yl)benzonitrile is sourced from PubChem (CID 129188123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).