2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-methylphenyl)acetonitrile

C15H21N3O — CID 84757083

IUPAC2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-methylphenyl)acetonitrile
SMILESCc1cccc(C(C#N)N2CCN(CCO)CC2)c1
InChIInChI=1S/C15H21N3O/c1-13-3-2-4-14(11-13)15(12-16)18-7-5-17(6-8-18)9-10-19/h2-4,11,15,19H,5-10H2,1H3
InChIKeyGRVRVCVLEKBNHT-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.17
Rot. Bonds4

About 2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-methylphenyl)acetonitrile

2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-methylphenyl)acetonitrile (PubChem CID 84757083) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-methylphenyl)acetonitrile
PubChem CID84757083
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-methylphenyl)acetonitrile
SMILESCc1cccc(C(C#N)N2CCN(CCO)CC2)c1
InChIInChI=1S/C15H21N3O/c1-13-3-2-4-14(11-13)15(12-16)18-7-5-17(6-8-18)9-10-19/h2-4,11,15,19H,5-10H2,1H3
InChIKeyGRVRVCVLEKBNHT-UHFFFAOYSA-N
XLogP1.17
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-methylphenyl)acetonitrile?
The IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-methylphenyl)acetonitrile (CID 84757083) is 2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-methylphenyl)acetonitrile.
What is the SMILES notation for 2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-methylphenyl)acetonitrile?
The canonical SMILES for 2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-methylphenyl)acetonitrile is Cc1cccc(C(C#N)N2CCN(CCO)CC2)c1.
What is the InChIKey of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-methylphenyl)acetonitrile?
The InChIKey is GRVRVCVLEKBNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-13-3-2-4-14(11-13)15(12-16)18-7-5-17(6-8-18)9-10-19/h2-4,11,15,19H,5-10H2,1H3.
What are the key properties of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-methylphenyl)acetonitrile?
2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-methylphenyl)acetonitrile has a molecular weight of 259.35 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-methylphenyl)acetonitrile is sourced from PubChem (CID 84757083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).