2-[2-amino-5-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]acetonitrile

C14H20N4O — CID 102623882

IUPAC2-[2-amino-5-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]acetonitrile
SMILESN#CCc1cc(N2CCN(CCO)CC2)ccc1N
InChIInChI=1S/C14H20N4O/c15-4-3-12-11-13(1-2-14(12)16)18-7-5-17(6-8-18)9-10-19/h1-2,11,19H,3,5-10,16H2
InChIKeyRUTAOKLKQQMZTN-UHFFFAOYSA-N
MW260.34 g/mol
LogP0.45
Rot. Bonds4

About 2-[2-amino-5-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]acetonitrile

2-[2-amino-5-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]acetonitrile (PubChem CID 102623882) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is 2-[2-amino-5-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]acetonitrile
PubChem CID102623882
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name2-[2-amino-5-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]acetonitrile
SMILESN#CCc1cc(N2CCN(CCO)CC2)ccc1N
InChIInChI=1S/C14H20N4O/c15-4-3-12-11-13(1-2-14(12)16)18-7-5-17(6-8-18)9-10-19/h1-2,11,19H,3,5-10,16H2
InChIKeyRUTAOKLKQQMZTN-UHFFFAOYSA-N
XLogP0.45
TPSA76.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[2-amino-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]acetonitrile
CID 102624752
2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoic acid
CID 104500037
2-[2-amino-5-(4-propylazepan-1-yl)phenyl]acetonitrile
CID 102624388
[2-amino-5-(4-methylpiperazin-1-yl)phenyl]methanol
CID 59473921
2-[4-(3-amino-4-methylphenyl)-1,4-diazepan-1-yl]ethanol
CID 107213976
2-[2-amino-5-(3,4-dimethoxypyrrolidin-1-yl)phenyl]acetonitrile
CID 103530598
2-[2-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]acetonitrile
CID 102624311
2-[4-(3-amino-4-methylsulfonylphenyl)piperazin-1-yl]ethanol
CID 53408978
2-[2-amino-5-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)phenyl]acetonitrile
CID 102624588
4-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-2-carbonitrile
CID 62491107
2-[2-amino-5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]acetonitrile
CID 102777273
4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43592139

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]acetonitrile (CID 102623882) is 2-[2-amino-5-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]acetonitrile is N#CCc1cc(N2CCN(CCO)CC2)ccc1N.
What is the InChIKey of 2-[2-amino-5-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]acetonitrile?
The InChIKey is RUTAOKLKQQMZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O/c15-4-3-12-11-13(1-2-14(12)16)18-7-5-17(6-8-18)9-10-19/h1-2,11,19H,3,5-10,16H2.
What are the key properties of 2-[2-amino-5-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]acetonitrile?
2-[2-amino-5-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]acetonitrile has a molecular weight of 260.34 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]acetonitrile is sourced from PubChem (CID 102623882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).