1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol

C13H20N2O4 — CID 14689265

IUPAC1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol
SMILESCC(C)(C)NCC(O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O4/c1-13(2,3)14-8-10(16)9-19-12-7-5-4-6-11(12)15(17)18/h4-7,10,14,16H,8-9H2,1-3H3
InChIKeyPANFCXMMPQZEHK-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.72
Rot. Bonds6

About 1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol

1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol (PubChem CID 14689265) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol
PubChem CID14689265
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol
SMILESCC(C)(C)NCC(O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O4/c1-13(2,3)14-8-10(16)9-19-12-7-5-4-6-11(12)15(17)18/h4-7,10,14,16H,8-9H2,1-3H3
InChIKeyPANFCXMMPQZEHK-UHFFFAOYSA-N
XLogP1.72
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

2-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate
CID 13376596
1-(tert-butylamino)-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol
CID 115475954
1-(2-nitrophenoxy)-3-(1-phenylethylamino)propan-2-ol
CID 3409707
N-[2-[[2-hydroxy-3-(2-nitrophenoxy)propyl]amino]ethyl]-2,2-dimethylpropanamide
CID 13030882
(2R)-1-(tert-butylamino)-3-(2-methylphenoxy)propan-2-ol
CID 27319600
(2R)-1-(cyclopentylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 1266890
(2S)-1-(tert-butylamino)-3-(4-cyclohexyl-2-nitrophenoxy)propan-2-ol
CID 40531790
1-(cyclopentylamino)-3-(2-nitrophenoxy)propan-2-ol;hydrochloride
CID 2969198
1-(tert-butylamino)-3-(2-tert-butylphenoxy)propan-2-ol;hydrochloride
CID 2873516
methyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate
CID 13040879
2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride
CID 76967522
2-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]acetamide
CID 10424650

Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol?
The IUPAC name of 1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol (CID 14689265) is 1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol.
What is the SMILES notation for 1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol?
The canonical SMILES for 1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol is CC(C)(C)NCC(O)COc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol?
The InChIKey is PANFCXMMPQZEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-13(2,3)14-8-10(16)9-19-12-7-5-4-6-11(12)15(17)18/h4-7,10,14,16H,8-9H2,1-3H3.
What are the key properties of 1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol?
1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol has a molecular weight of 268.31 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 14689265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).