(1R)-1-[4-(diethylamino)-3-nitrophenyl]ethanol

C12H18N2O3 — CID 63371664

IUPAC(1R)-1-[4-(diethylamino)-3-nitrophenyl]ethanol
SMILESCCN(CC)c1ccc([C@@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O3/c1-4-13(5-2)11-7-6-10(9(3)15)8-12(11)14(16)17/h6-9,15H,4-5H2,1-3H3/t9-/m1/s1
InChIKeyIEDLZEFZDDTYSX-SECBINFHSA-N
MW238.29 g/mol
LogP2.49
Rot. Bonds5

About (1R)-1-[4-(diethylamino)-3-nitrophenyl]ethanol

(1R)-1-[4-(diethylamino)-3-nitrophenyl]ethanol (PubChem CID 63371664) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is (1R)-1-[4-(diethylamino)-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[4-(diethylamino)-3-nitrophenyl]ethanol
PubChem CID63371664
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name(1R)-1-[4-(diethylamino)-3-nitrophenyl]ethanol
SMILESCCN(CC)c1ccc([C@@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O3/c1-4-13(5-2)11-7-6-10(9(3)15)8-12(11)14(16)17/h6-9,15H,4-5H2,1-3H3/t9-/m1/s1
InChIKeyIEDLZEFZDDTYSX-SECBINFHSA-N
XLogP2.49
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[ethyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol
CID 54879711
1-[4-[ethyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanol
CID 43506071
(1R)-1-[4-[cyclopropylmethyl(ethyl)amino]-3-nitrophenyl]ethanol
CID 63955404
(1S)-1-[4-[cyclobutylmethyl(ethyl)amino]-3-nitrophenyl]ethanol
CID 107399696
(1S)-1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 78939538
1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 43506171
1-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]ethanol
CID 43506131
1-[4-[cyclopropylmethyl(propyl)amino]-3-nitrophenyl]ethanol
CID 61445178
(1S)-1-[4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 78938217
1-[4-[methyl(pentan-2-yl)amino]-3-nitrophenyl]ethanol
CID 43572330
3-[4-(1-hydroxyethyl)-N-methyl-2-nitroanilino]butanenitrile
CID 63223254
(1S)-1-[4-[2-ethoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 81057163

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-(diethylamino)-3-nitrophenyl]ethanol?
The IUPAC name of (1R)-1-[4-(diethylamino)-3-nitrophenyl]ethanol (CID 63371664) is (1R)-1-[4-(diethylamino)-3-nitrophenyl]ethanol.
What is the SMILES notation for (1R)-1-[4-(diethylamino)-3-nitrophenyl]ethanol?
The canonical SMILES for (1R)-1-[4-(diethylamino)-3-nitrophenyl]ethanol is CCN(CC)c1ccc([C@@H](C)O)cc1[N+](=O)[O-].
What is the InChIKey of (1R)-1-[4-(diethylamino)-3-nitrophenyl]ethanol?
The InChIKey is IEDLZEFZDDTYSX-SECBINFHSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-4-13(5-2)11-7-6-10(9(3)15)8-12(11)14(16)17/h6-9,15H,4-5H2,1-3H3/t9-/m1/s1.
What are the key properties of (1R)-1-[4-(diethylamino)-3-nitrophenyl]ethanol?
(1R)-1-[4-(diethylamino)-3-nitrophenyl]ethanol has a molecular weight of 238.29 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-(diethylamino)-3-nitrophenyl]ethanol is sourced from PubChem (CID 63371664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).