2-[4-(1-hydroxyethyl)piperidin-1-yl]-4-methylbenzonitrile

C15H20N2O — CID 106835908

IUPAC2-[4-(1-hydroxyethyl)piperidin-1-yl]-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(N2CCC(C(C)O)CC2)c1
InChIInChI=1S/C15H20N2O/c1-11-3-4-14(10-16)15(9-11)17-7-5-13(6-8-17)12(2)18/h3-4,9,12-13,18H,5-8H2,1-2H3
InChIKeyVUNHPOTWVJZNQX-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.46
Rot. Bonds2

About 2-[4-(1-hydroxyethyl)piperidin-1-yl]-4-methylbenzonitrile

2-[4-(1-hydroxyethyl)piperidin-1-yl]-4-methylbenzonitrile (PubChem CID 106835908) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-[4-(1-hydroxyethyl)piperidin-1-yl]-4-methylbenzonitrile.

Molecular Properties

Compound Name2-[4-(1-hydroxyethyl)piperidin-1-yl]-4-methylbenzonitrile
PubChem CID106835908
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name2-[4-(1-hydroxyethyl)piperidin-1-yl]-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(N2CCC(C(C)O)CC2)c1
InChIInChI=1S/C15H20N2O/c1-11-3-4-14(10-16)15(9-11)17-7-5-13(6-8-17)12(2)18/h3-4,9,12-13,18H,5-8H2,1-2H3
InChIKeyVUNHPOTWVJZNQX-UHFFFAOYSA-N
XLogP2.46
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-hydroxyethyl)piperidin-1-yl]-4-methylbenzonitrile?
The IUPAC name of 2-[4-(1-hydroxyethyl)piperidin-1-yl]-4-methylbenzonitrile (CID 106835908) is 2-[4-(1-hydroxyethyl)piperidin-1-yl]-4-methylbenzonitrile.
What is the SMILES notation for 2-[4-(1-hydroxyethyl)piperidin-1-yl]-4-methylbenzonitrile?
The canonical SMILES for 2-[4-(1-hydroxyethyl)piperidin-1-yl]-4-methylbenzonitrile is Cc1ccc(C#N)c(N2CCC(C(C)O)CC2)c1.
What is the InChIKey of 2-[4-(1-hydroxyethyl)piperidin-1-yl]-4-methylbenzonitrile?
The InChIKey is VUNHPOTWVJZNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-11-3-4-14(10-16)15(9-11)17-7-5-13(6-8-17)12(2)18/h3-4,9,12-13,18H,5-8H2,1-2H3.
What are the key properties of 2-[4-(1-hydroxyethyl)piperidin-1-yl]-4-methylbenzonitrile?
2-[4-(1-hydroxyethyl)piperidin-1-yl]-4-methylbenzonitrile has a molecular weight of 244.34 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-hydroxyethyl)piperidin-1-yl]-4-methylbenzonitrile is sourced from PubChem (CID 106835908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).