(1S)-1-[4-[2-ethoxyethyl(methyl)amino]-3-nitrophenyl]ethanol

C13H20N2O4 — CID 81057163

IUPAC(1S)-1-[4-[2-ethoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
SMILESCCOCCN(C)c1ccc([C@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O4/c1-4-19-8-7-14(3)12-6-5-11(10(2)16)9-13(12)15(17)18/h5-6,9-10,16H,4,7-8H2,1-3H3/t10-/m0/s1
InChIKeyQCUIWVJVFDTDGT-JTQLQIEISA-N
MW268.31 g/mol
LogP2.12
Rot. Bonds7

About (1S)-1-[4-[2-ethoxyethyl(methyl)amino]-3-nitrophenyl]ethanol

(1S)-1-[4-[2-ethoxyethyl(methyl)amino]-3-nitrophenyl]ethanol (PubChem CID 81057163) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is (1S)-1-[4-[2-ethoxyethyl(methyl)amino]-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-[2-ethoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
PubChem CID81057163
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name(1S)-1-[4-[2-ethoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
SMILESCCOCCN(C)c1ccc([C@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O4/c1-4-19-8-7-14(3)12-6-5-11(10(2)16)9-13(12)15(17)18/h5-6,9-10,16H,4,7-8H2,1-3H3/t10-/m0/s1
InChIKeyQCUIWVJVFDTDGT-JTQLQIEISA-N
XLogP2.12
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

(1S)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 78940068
(1R)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 63371360
(1S)-1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 78939538
1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 43506171
(1S)-1-[4-[methyl(pent-4-enyl)amino]-3-nitrophenyl]ethanol
CID 104869735
(1S)-1-[4-[methyl(3,3,3-trifluoropropyl)amino]-3-nitrophenyl]ethanol
CID 79009451
(1R)-1-[4-(diethylamino)-3-nitrophenyl]ethanol
CID 63371664
1-[4-[methyl(pentan-2-yl)amino]-3-nitrophenyl]ethanol
CID 43572330
(1S)-1-[4-[2-methoxyethyl(propan-2-yl)amino]-3-nitrophenyl]ethanol
CID 82951161
1-[4-[ethyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol
CID 54879711
(1R)-1-[5-[2-ethoxyethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103942057
3-[4-(1-hydroxyethyl)-N-methyl-2-nitroanilino]butanenitrile
CID 63223254

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[2-ethoxyethyl(methyl)amino]-3-nitrophenyl]ethanol?
The IUPAC name of (1S)-1-[4-[2-ethoxyethyl(methyl)amino]-3-nitrophenyl]ethanol (CID 81057163) is (1S)-1-[4-[2-ethoxyethyl(methyl)amino]-3-nitrophenyl]ethanol.
What is the SMILES notation for (1S)-1-[4-[2-ethoxyethyl(methyl)amino]-3-nitrophenyl]ethanol?
The canonical SMILES for (1S)-1-[4-[2-ethoxyethyl(methyl)amino]-3-nitrophenyl]ethanol is CCOCCN(C)c1ccc([C@H](C)O)cc1[N+](=O)[O-].
What is the InChIKey of (1S)-1-[4-[2-ethoxyethyl(methyl)amino]-3-nitrophenyl]ethanol?
The InChIKey is QCUIWVJVFDTDGT-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N2O4/c1-4-19-8-7-14(3)12-6-5-11(10(2)16)9-13(12)15(17)18/h5-6,9-10,16H,4,7-8H2,1-3H3/t10-/m0/s1.
What are the key properties of (1S)-1-[4-[2-ethoxyethyl(methyl)amino]-3-nitrophenyl]ethanol?
(1S)-1-[4-[2-ethoxyethyl(methyl)amino]-3-nitrophenyl]ethanol has a molecular weight of 268.31 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[2-ethoxyethyl(methyl)amino]-3-nitrophenyl]ethanol is sourced from PubChem (CID 81057163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).