4-piperidin-1-yl-3-propan-2-ylbenzonitrile

C15H20N2 — CID 84692083

IUPAC4-piperidin-1-yl-3-propan-2-ylbenzonitrile
SMILESCC(C)c1cc(C#N)ccc1N1CCCCC1
InChIInChI=1S/C15H20N2/c1-12(2)14-10-13(11-16)6-7-15(14)17-8-4-3-5-9-17/h6-7,10,12H,3-5,8-9H2,1-2H3
InChIKeyXNEHASWZQOAVQN-UHFFFAOYSA-N
MW228.34 g/mol
LogP3.67
Rot. Bonds2

About 4-piperidin-1-yl-3-propan-2-ylbenzonitrile

4-piperidin-1-yl-3-propan-2-ylbenzonitrile (PubChem CID 84692083) has the molecular formula C15H20N2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 4-piperidin-1-yl-3-propan-2-ylbenzonitrile.

Molecular Properties

Compound Name4-piperidin-1-yl-3-propan-2-ylbenzonitrile
PubChem CID84692083
Molecular FormulaC15H20N2
Molecular Weight228.34 g/mol
Exact Mass228.16
IUPAC Name4-piperidin-1-yl-3-propan-2-ylbenzonitrile
SMILESCC(C)c1cc(C#N)ccc1N1CCCCC1
InChIInChI=1S/C15H20N2/c1-12(2)14-10-13(11-16)6-7-15(14)17-8-4-3-5-9-17/h6-7,10,12H,3-5,8-9H2,1-2H3
InChIKeyXNEHASWZQOAVQN-UHFFFAOYSA-N
XLogP3.67
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-4-piperidin-1-ylbenzonitrile
CID 807896
3-methyl-4-piperidin-1-ylbenzonitrile
CID 60929306
4-(azepan-1-yl)-3-bromobenzonitrile
CID 79018836
3-amino-4-(azepan-1-yl)benzonitrile
CID 43517941
4-(azocan-1-yl)-3-bromobenzonitrile
CID 79018837
(4-cyano-2-propan-2-ylphenyl)boronic acid
CID 156667086
4-piperidin-1-yl-2-propan-2-ylbenzonitrile
CID 84692085
1-(2-propan-2-ylphenyl)pyrrolidine
CID 10607693
3-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzonitrile
CID 54933899
3-fluoro-4-[4-[(2R)-1-hydroxypropan-2-yl]-1,4-diazepan-1-yl]benzonitrile
CID 124887702
4-cyano-2-pyrrolidin-1-ylbenzoic acid
CID 68804373
3-methyl-4-(1,4-thiazepan-4-yl)benzonitrile
CID 61419266

Frequently Asked Questions

What is the IUPAC name of 4-piperidin-1-yl-3-propan-2-ylbenzonitrile?
The IUPAC name of 4-piperidin-1-yl-3-propan-2-ylbenzonitrile (CID 84692083) is 4-piperidin-1-yl-3-propan-2-ylbenzonitrile.
What is the SMILES notation for 4-piperidin-1-yl-3-propan-2-ylbenzonitrile?
The canonical SMILES for 4-piperidin-1-yl-3-propan-2-ylbenzonitrile is CC(C)c1cc(C#N)ccc1N1CCCCC1.
What is the InChIKey of 4-piperidin-1-yl-3-propan-2-ylbenzonitrile?
The InChIKey is XNEHASWZQOAVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2/c1-12(2)14-10-13(11-16)6-7-15(14)17-8-4-3-5-9-17/h6-7,10,12H,3-5,8-9H2,1-2H3.
What are the key properties of 4-piperidin-1-yl-3-propan-2-ylbenzonitrile?
4-piperidin-1-yl-3-propan-2-ylbenzonitrile has a molecular weight of 228.34 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperidin-1-yl-3-propan-2-ylbenzonitrile is sourced from PubChem (CID 84692083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).