2-(diethylamino)-1-(4-nitrophenyl)ethanol

C12H18N2O3 — CID 82215941

IUPAC2-(diethylamino)-1-(4-nitrophenyl)ethanol
SMILESCCN(CC)CC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O3/c1-3-13(4-2)9-12(15)10-5-7-11(8-6-10)14(16)17/h5-8,12,15H,3-4,9H2,1-2H3
InChIKeyMFSKAOAOCZYRLH-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.97
Rot. Bonds6

About 2-(diethylamino)-1-(4-nitrophenyl)ethanol

2-(diethylamino)-1-(4-nitrophenyl)ethanol (PubChem CID 82215941) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-(diethylamino)-1-(4-nitrophenyl)ethanol.

Molecular Properties

Compound Name2-(diethylamino)-1-(4-nitrophenyl)ethanol
PubChem CID82215941
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-(diethylamino)-1-(4-nitrophenyl)ethanol
SMILESCCN(CC)CC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O3/c1-3-13(4-2)9-12(15)10-5-7-11(8-6-10)14(16)17/h5-8,12,15H,3-4,9H2,1-2H3
InChIKeyMFSKAOAOCZYRLH-UHFFFAOYSA-N
XLogP1.97
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(RS)-Nifenalol
CID 6317
4-Nitrobenzyl alcohol
CID 69275
Chloramphenicol base
CID 69745
2-Amino-1-(4-nitrophenyl)-1,3-propanediol
CID 92743
(1S,2S)-2-Amino-1-(4-nitrophenyl)-1,3-propanediol
CID 224171
N-Acetyl-4-nitrophenylserinol
CID 4335
1-(4-Nitrophenyl)glycerol
CID 102764
Cambridge id 5554298
CID 2852165
N-[(1R,2R)-1,3-Dihydroxy-1-(4-nitrophenyl)-2-propanyl]acetamide
CID 247978
Benzenemethanol, alpha-(((1-methylethyl)amino)methyl)-4-nitro-, monohydrochloride
CID 6316
(1S)-1-(4-nitrophenyl)ethan-1-ol
CID 9815318
1-(2-Nitrophenyl)ethanol
CID 97851

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-1-(4-nitrophenyl)ethanol?
The IUPAC name of 2-(diethylamino)-1-(4-nitrophenyl)ethanol (CID 82215941) is 2-(diethylamino)-1-(4-nitrophenyl)ethanol.
What is the SMILES notation for 2-(diethylamino)-1-(4-nitrophenyl)ethanol?
The canonical SMILES for 2-(diethylamino)-1-(4-nitrophenyl)ethanol is CCN(CC)CC(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(diethylamino)-1-(4-nitrophenyl)ethanol?
The InChIKey is MFSKAOAOCZYRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-13(4-2)9-12(15)10-5-7-11(8-6-10)14(16)17/h5-8,12,15H,3-4,9H2,1-2H3.
What are the key properties of 2-(diethylamino)-1-(4-nitrophenyl)ethanol?
2-(diethylamino)-1-(4-nitrophenyl)ethanol has a molecular weight of 238.29 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-1-(4-nitrophenyl)ethanol is sourced from PubChem (CID 82215941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).