1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanol;hydrochloride

C11H17ClN2O3 — CID 6316

IUPAC1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanol;hydrochloride
SMILESCC(C)NCC(O)c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C11H16N2O3.ClH/c1-8(2)12-7-11(14)9-3-5-10(6-4-9)13(15)16;/h3-6,8,11-12,14H,7H2,1-2H3;1H
InChIKeySTGOXRVTUNXXLQ-UHFFFAOYSA-N
MW260.72 g/mol
LogP2.05
Rot. Bonds5

About 1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanol;hydrochloride

1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanol;hydrochloride (PubChem CID 6316) has the molecular formula C11H17ClN2O3 and a molecular weight of 260.72 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanol;hydrochloride.

Molecular Properties

Compound Name1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanol;hydrochloride
PubChem CID6316
Molecular FormulaC11H17ClN2O3
Molecular Weight260.72 g/mol
Exact Mass260.09
IUPAC Name1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanol;hydrochloride
SMILESCC(C)NCC(O)c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C11H16N2O3.ClH/c1-8(2)12-7-11(14)9-3-5-10(6-4-9)13(15)16;/h3-6,8,11-12,14H,7H2,1-2H3;1H
InChIKeySTGOXRVTUNXXLQ-UHFFFAOYSA-N
XLogP2.05
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 52.05
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 1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanol;hydrochloride?
The IUPAC name of 1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanol;hydrochloride (CID 6316) is 1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanol;hydrochloride.
What is the SMILES notation for 1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanol;hydrochloride?
The canonical SMILES for 1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanol;hydrochloride is CC(C)NCC(O)c1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of 1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanol;hydrochloride?
The InChIKey is STGOXRVTUNXXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3.ClH/c1-8(2)12-7-11(14)9-3-5-10(6-4-9)13(15)16;/h3-6,8,11-12,14H,7H2,1-2H3;1H.
What are the key properties of 1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanol;hydrochloride?
1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanol;hydrochloride has a molecular weight of 260.72 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanol;hydrochloride is sourced from PubChem (CID 6316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).