2-(tert-butylamino)-1-(4-nitrophenyl)ethanol

C12H18N2O3 — CID 2817719

IUPAC2-(tert-butylamino)-1-(4-nitrophenyl)ethanol
SMILESCC(C)(C)NCC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O3/c1-12(2,3)13-8-11(15)9-4-6-10(7-5-9)14(16)17/h4-7,11,13,15H,8H2,1-3H3
InChIKeySBUQQKAXTBKUJG-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.02
Rot. Bonds4

About 2-(tert-butylamino)-1-(4-nitrophenyl)ethanol

2-(tert-butylamino)-1-(4-nitrophenyl)ethanol (PubChem CID 2817719) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-(tert-butylamino)-1-(4-nitrophenyl)ethanol.

Molecular Properties

Compound Name2-(tert-butylamino)-1-(4-nitrophenyl)ethanol
PubChem CID2817719
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-(tert-butylamino)-1-(4-nitrophenyl)ethanol
SMILESCC(C)(C)NCC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O3/c1-12(2,3)13-8-11(15)9-4-6-10(7-5-9)14(16)17/h4-7,11,13,15H,8H2,1-3H3
InChIKeySBUQQKAXTBKUJG-UHFFFAOYSA-N
XLogP2.02
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.02
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-(tert-butylamino)-1-(4-nitrophenyl)ethanol?
The IUPAC name of 2-(tert-butylamino)-1-(4-nitrophenyl)ethanol (CID 2817719) is 2-(tert-butylamino)-1-(4-nitrophenyl)ethanol.
What is the SMILES notation for 2-(tert-butylamino)-1-(4-nitrophenyl)ethanol?
The canonical SMILES for 2-(tert-butylamino)-1-(4-nitrophenyl)ethanol is CC(C)(C)NCC(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(tert-butylamino)-1-(4-nitrophenyl)ethanol?
The InChIKey is SBUQQKAXTBKUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-12(2,3)13-8-11(15)9-4-6-10(7-5-9)14(16)17/h4-7,11,13,15H,8H2,1-3H3.
What are the key properties of 2-(tert-butylamino)-1-(4-nitrophenyl)ethanol?
2-(tert-butylamino)-1-(4-nitrophenyl)ethanol has a molecular weight of 238.29 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-1-(4-nitrophenyl)ethanol is sourced from PubChem (CID 2817719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).