4-amino-1,3-dimethyl-2-phenylpiperidin-1-ium-4-carbonitrile

C14H20N3+ — CID 4979098

IUPAC4-amino-1,3-dimethyl-2-phenylpiperidin-1-ium-4-carbonitrile
SMILESCC1C(c2ccccc2)[NH+](C)CCC1(N)C#N
InChIInChI=1S/C14H19N3/c1-11-13(12-6-4-3-5-7-12)17(2)9-8-14(11,16)10-15/h3-7,11,13H,8-9,16H2,1-2H3/p+1
InChIKeyQSGWCWGBPKZDJJ-UHFFFAOYSA-O
MW230.34 g/mol
LogP0.50
Rot. Bonds1

About 4-amino-1,3-dimethyl-2-phenylpiperidin-1-ium-4-carbonitrile

4-amino-1,3-dimethyl-2-phenylpiperidin-1-ium-4-carbonitrile (PubChem CID 4979098) has the molecular formula C14H20N3+ and a molecular weight of 230.34 g/mol. Its IUPAC name is 4-amino-1,3-dimethyl-2-phenylpiperidin-1-ium-4-carbonitrile.

Molecular Properties

Compound Name4-amino-1,3-dimethyl-2-phenylpiperidin-1-ium-4-carbonitrile
PubChem CID4979098
Molecular FormulaC14H20N3+
Molecular Weight230.34 g/mol
Exact Mass230.17
IUPAC Name4-amino-1,3-dimethyl-2-phenylpiperidin-1-ium-4-carbonitrile
SMILESCC1C(c2ccccc2)[NH+](C)CCC1(N)C#N
InChIInChI=1S/C14H19N3/c1-11-13(12-6-4-3-5-7-12)17(2)9-8-14(11,16)10-15/h3-7,11,13H,8-9,16H2,1-2H3/p+1
InChIKeyQSGWCWGBPKZDJJ-UHFFFAOYSA-O
XLogP0.50
TPSA54.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1,3-dimethyl-2-phenylpiperidin-1-ium-4-carbonitrile?
The IUPAC name of 4-amino-1,3-dimethyl-2-phenylpiperidin-1-ium-4-carbonitrile (CID 4979098) is 4-amino-1,3-dimethyl-2-phenylpiperidin-1-ium-4-carbonitrile.
What is the SMILES notation for 4-amino-1,3-dimethyl-2-phenylpiperidin-1-ium-4-carbonitrile?
The canonical SMILES for 4-amino-1,3-dimethyl-2-phenylpiperidin-1-ium-4-carbonitrile is CC1C(c2ccccc2)[NH+](C)CCC1(N)C#N.
What is the InChIKey of 4-amino-1,3-dimethyl-2-phenylpiperidin-1-ium-4-carbonitrile?
The InChIKey is QSGWCWGBPKZDJJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H19N3/c1-11-13(12-6-4-3-5-7-12)17(2)9-8-14(11,16)10-15/h3-7,11,13H,8-9,16H2,1-2H3/p+1.
What are the key properties of 4-amino-1,3-dimethyl-2-phenylpiperidin-1-ium-4-carbonitrile?
4-amino-1,3-dimethyl-2-phenylpiperidin-1-ium-4-carbonitrile has a molecular weight of 230.34 g/mol, XLogP of 0.50, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1,3-dimethyl-2-phenylpiperidin-1-ium-4-carbonitrile is sourced from PubChem (CID 4979098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).