(1S,2S)-2-(dimethylamino)-3-[(2-methylpropan-2-yl)oxy]-1-(4-nitrophenyl)propan-1-ol

C15H24N2O4 — CID 11277878

IUPAC(1S,2S)-2-(dimethylamino)-3-[(2-methylpropan-2-yl)oxy]-1-(4-nitrophenyl)propan-1-ol
SMILESCN(C)[C@@H](COC(C)(C)C)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H24N2O4/c1-15(2,3)21-10-13(16(4)5)14(18)11-6-8-12(9-7-11)17(19)20/h6-9,13-14,18H,10H2,1-5H3/t13-,14-/m0/s1
InChIKeyRPIORGCOQGDWDQ-KBPBESRZSA-N
MW296.37 g/mol
LogP2.37
Rot. Bonds6

About (1S,2S)-2-(dimethylamino)-3-[(2-methylpropan-2-yl)oxy]-1-(4-nitrophenyl)propan-1-ol

(1S,2S)-2-(dimethylamino)-3-[(2-methylpropan-2-yl)oxy]-1-(4-nitrophenyl)propan-1-ol (PubChem CID 11277878) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is (1S,2S)-2-(dimethylamino)-3-[(2-methylpropan-2-yl)oxy]-1-(4-nitrophenyl)propan-1-ol.

Molecular Properties

Compound Name(1S,2S)-2-(dimethylamino)-3-[(2-methylpropan-2-yl)oxy]-1-(4-nitrophenyl)propan-1-ol
PubChem CID11277878
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name(1S,2S)-2-(dimethylamino)-3-[(2-methylpropan-2-yl)oxy]-1-(4-nitrophenyl)propan-1-ol
SMILESCN(C)[C@@H](COC(C)(C)C)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H24N2O4/c1-15(2,3)21-10-13(16(4)5)14(18)11-6-8-12(9-7-11)17(19)20/h6-9,13-14,18H,10H2,1-5H3/t13-,14-/m0/s1
InChIKeyRPIORGCOQGDWDQ-KBPBESRZSA-N
XLogP2.37
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.37
H-Bond Donors ≤ 51
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

(1S,2S)-2-(dimethylamino)-1-(4-nitrophenyl)propane-1,3-diol
CID 2063355
(1S,2S)-2-(diethylamino)-1-(4-nitrophenyl)propane-1,3-diol
CID 71362664
(1S,2S)-2-[benzyl(methyl)amino]-1-(4-nitrophenyl)-3-trityloxypropan-1-ol
CID 102357270
(2S,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanal
CID 11858496
1-(dimethylamino)-1-(4-nitrophenyl)butan-2-one
CID 67724931
2-nitro-1-(4-nitrophenyl)propane-1,3-diol
CID 13468905
2,2-dimethyl-1-(4-nitrophenyl)propane-1,3-diol
CID 14941347
(3R)-3-hydroxy-2,2-dimethyl-3-(4-nitrophenyl)propanal
CID 129365130
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-trimethylazanium
CID 15564385
2,2-dimethyl-1-(4-nitrophenyl)pentane-1,3,5-triol
CID 91158268
bis(4-nitrophenyl)methanol
CID 12768612

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-(dimethylamino)-3-[(2-methylpropan-2-yl)oxy]-1-(4-nitrophenyl)propan-1-ol?
The IUPAC name of (1S,2S)-2-(dimethylamino)-3-[(2-methylpropan-2-yl)oxy]-1-(4-nitrophenyl)propan-1-ol (CID 11277878) is (1S,2S)-2-(dimethylamino)-3-[(2-methylpropan-2-yl)oxy]-1-(4-nitrophenyl)propan-1-ol.
What is the SMILES notation for (1S,2S)-2-(dimethylamino)-3-[(2-methylpropan-2-yl)oxy]-1-(4-nitrophenyl)propan-1-ol?
The canonical SMILES for (1S,2S)-2-(dimethylamino)-3-[(2-methylpropan-2-yl)oxy]-1-(4-nitrophenyl)propan-1-ol is CN(C)[C@@H](COC(C)(C)C)[C@@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1S,2S)-2-(dimethylamino)-3-[(2-methylpropan-2-yl)oxy]-1-(4-nitrophenyl)propan-1-ol?
The InChIKey is RPIORGCOQGDWDQ-KBPBESRZSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-15(2,3)21-10-13(16(4)5)14(18)11-6-8-12(9-7-11)17(19)20/h6-9,13-14,18H,10H2,1-5H3/t13-,14-/m0/s1.
What are the key properties of (1S,2S)-2-(dimethylamino)-3-[(2-methylpropan-2-yl)oxy]-1-(4-nitrophenyl)propan-1-ol?
(1S,2S)-2-(dimethylamino)-3-[(2-methylpropan-2-yl)oxy]-1-(4-nitrophenyl)propan-1-ol has a molecular weight of 296.37 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-(dimethylamino)-3-[(2-methylpropan-2-yl)oxy]-1-(4-nitrophenyl)propan-1-ol is sourced from PubChem (CID 11277878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).