2-[1-(1-adamantyl)ethylamino]-1-(4-nitrophenyl)ethanol

C20H28N2O3 — CID 2842484

IUPAC2-[1-(1-adamantyl)ethylamino]-1-(4-nitrophenyl)ethanol
SMILESCC(NCC(O)c1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H28N2O3/c1-13(20-9-14-6-15(10-20)8-16(7-14)11-20)21-12-19(23)17-2-4-18(5-3-17)22(24)25/h2-5,13-16,19,21,23H,6-12H2,1H3
InChIKeyOEZYOXZAUKYBEC-UHFFFAOYSA-N
MW344.45 g/mol
LogP3.82
Rot. Bonds6

About 2-[1-(1-adamantyl)ethylamino]-1-(4-nitrophenyl)ethanol

2-[1-(1-adamantyl)ethylamino]-1-(4-nitrophenyl)ethanol (PubChem CID 2842484) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is 2-[1-(1-adamantyl)ethylamino]-1-(4-nitrophenyl)ethanol.

Molecular Properties

Compound Name2-[1-(1-adamantyl)ethylamino]-1-(4-nitrophenyl)ethanol
PubChem CID2842484
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name2-[1-(1-adamantyl)ethylamino]-1-(4-nitrophenyl)ethanol
SMILESCC(NCC(O)c1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H28N2O3/c1-13(20-9-14-6-15(10-20)8-16(7-14)11-20)21-12-19(23)17-2-4-18(5-3-17)22(24)25/h2-5,13-16,19,21,23H,6-12H2,1H3
InChIKeyOEZYOXZAUKYBEC-UHFFFAOYSA-N
XLogP3.82
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.82
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-adamantyl)ethylamino]-1-(4-nitrophenyl)ethanol?
The IUPAC name of 2-[1-(1-adamantyl)ethylamino]-1-(4-nitrophenyl)ethanol (CID 2842484) is 2-[1-(1-adamantyl)ethylamino]-1-(4-nitrophenyl)ethanol.
What is the SMILES notation for 2-[1-(1-adamantyl)ethylamino]-1-(4-nitrophenyl)ethanol?
The canonical SMILES for 2-[1-(1-adamantyl)ethylamino]-1-(4-nitrophenyl)ethanol is CC(NCC(O)c1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[1-(1-adamantyl)ethylamino]-1-(4-nitrophenyl)ethanol?
The InChIKey is OEZYOXZAUKYBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-13(20-9-14-6-15(10-20)8-16(7-14)11-20)21-12-19(23)17-2-4-18(5-3-17)22(24)25/h2-5,13-16,19,21,23H,6-12H2,1H3.
What are the key properties of 2-[1-(1-adamantyl)ethylamino]-1-(4-nitrophenyl)ethanol?
2-[1-(1-adamantyl)ethylamino]-1-(4-nitrophenyl)ethanol has a molecular weight of 344.45 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-adamantyl)ethylamino]-1-(4-nitrophenyl)ethanol is sourced from PubChem (CID 2842484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).