2-(4-ethylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol

C14H21N3O3 — CID 82215931

IUPAC2-(4-ethylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
SMILESCCN1CCN(CC(O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H21N3O3/c1-2-15-7-9-16(10-8-15)11-14(18)12-3-5-13(6-4-12)17(19)20/h3-6,14,18H,2,7-11H2,1H3
InChIKeySTWVAHDWEXJRST-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.27
Rot. Bonds5

About 2-(4-ethylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol

2-(4-ethylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol (PubChem CID 82215931) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-(4-ethylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol.

Molecular Properties

Compound Name2-(4-ethylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
PubChem CID82215931
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-(4-ethylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
SMILESCCN1CCN(CC(O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H21N3O3/c1-2-15-7-9-16(10-8-15)11-14(18)12-3-5-13(6-4-12)17(19)20/h3-6,14,18H,2,7-11H2,1H3
InChIKeySTWVAHDWEXJRST-UHFFFAOYSA-N
XLogP1.27
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-yl)ethanol
CID 3466603
2-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
CID 2877382
2-(4-benzhydrylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
CID 10319822
2-(4-ethylpiperazin-1-yl)-2-(4-nitrophenyl)acetic acid
CID 84751162
2-(4-ethyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)ethanol
CID 111476786
ethyl 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3,6-dihydro-2H-pyridine-4-carboxylate
CID 134158951
(2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 66710890
2-ethylsulfonyl-1-(4-nitrophenyl)ethanol
CID 102548736
1-(4-nitrophenyl)ethanol;1-(4-nitrophenyl)propan-1-ol
CID 87950417
(1S)-2-(2-ethylsulfanyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)-1-(4-nitrophenyl)ethanol
CID 95401995
(1R)-2-(2-ethylsulfanyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)-1-(4-nitrophenyl)ethanol
CID 95401994
(1R,3S)-1-(4-nitrophenyl)butane-1,3-diol
CID 54753607

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol?
The IUPAC name of 2-(4-ethylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol (CID 82215931) is 2-(4-ethylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol.
What is the SMILES notation for 2-(4-ethylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol?
The canonical SMILES for 2-(4-ethylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol is CCN1CCN(CC(O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-(4-ethylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol?
The InChIKey is STWVAHDWEXJRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-2-15-7-9-16(10-8-15)11-14(18)12-3-5-13(6-4-12)17(19)20/h3-6,14,18H,2,7-11H2,1H3.
What are the key properties of 2-(4-ethylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol?
2-(4-ethylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol has a molecular weight of 279.34 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol is sourced from PubChem (CID 82215931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).