3-[4-(4-amino-1-methylpiperidin-4-yl)phenyl]benzonitrile

C19H21N3 — CID 142248145

IUPAC3-[4-(4-amino-1-methylpiperidin-4-yl)phenyl]benzonitrile
SMILESCN1CCC(N)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIInChI=1S/C19H21N3/c1-22-11-9-19(21,10-12-22)18-7-5-16(6-8-18)17-4-2-3-15(13-17)14-20/h2-8,13H,9-12,21H2,1H3
InChIKeyKNLAYXTXAMNJNK-UHFFFAOYSA-N
MW291.40 g/mol
LogP3.10
Rot. Bonds2

About 3-[4-(4-amino-1-methylpiperidin-4-yl)phenyl]benzonitrile

3-[4-(4-amino-1-methylpiperidin-4-yl)phenyl]benzonitrile (PubChem CID 142248145) has the molecular formula C19H21N3 and a molecular weight of 291.40 g/mol. Its IUPAC name is 3-[4-(4-amino-1-methylpiperidin-4-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-(4-amino-1-methylpiperidin-4-yl)phenyl]benzonitrile
PubChem CID142248145
Molecular FormulaC19H21N3
Molecular Weight291.40 g/mol
Exact Mass291.17
IUPAC Name3-[4-(4-amino-1-methylpiperidin-4-yl)phenyl]benzonitrile
SMILESCN1CCC(N)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIInChI=1S/C19H21N3/c1-22-11-9-19(21,10-12-22)18-7-5-16(6-8-18)17-4-2-3-15(13-17)14-20/h2-8,13H,9-12,21H2,1H3
InChIKeyKNLAYXTXAMNJNK-UHFFFAOYSA-N
XLogP3.10
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-amino-1-methylpiperidin-4-yl)phenyl]benzonitrile?
The IUPAC name of 3-[4-(4-amino-1-methylpiperidin-4-yl)phenyl]benzonitrile (CID 142248145) is 3-[4-(4-amino-1-methylpiperidin-4-yl)phenyl]benzonitrile.
What is the SMILES notation for 3-[4-(4-amino-1-methylpiperidin-4-yl)phenyl]benzonitrile?
The canonical SMILES for 3-[4-(4-amino-1-methylpiperidin-4-yl)phenyl]benzonitrile is CN1CCC(N)(c2ccc(-c3cccc(C#N)c3)cc2)CC1.
What is the InChIKey of 3-[4-(4-amino-1-methylpiperidin-4-yl)phenyl]benzonitrile?
The InChIKey is KNLAYXTXAMNJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3/c1-22-11-9-19(21,10-12-22)18-7-5-16(6-8-18)17-4-2-3-15(13-17)14-20/h2-8,13H,9-12,21H2,1H3.
What are the key properties of 3-[4-(4-amino-1-methylpiperidin-4-yl)phenyl]benzonitrile?
3-[4-(4-amino-1-methylpiperidin-4-yl)phenyl]benzonitrile has a molecular weight of 291.40 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-amino-1-methylpiperidin-4-yl)phenyl]benzonitrile is sourced from PubChem (CID 142248145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).