1-(2-methyl-5-nitrophenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol

C16H24N2O4 — CID 109415985

IUPAC1-(2-methyl-5-nitrophenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol
SMILESCc1ccc([N+](=O)[O-])cc1OCC(O)CN1CCC(C)CC1
InChIInChI=1S/C16H24N2O4/c1-12-5-7-17(8-6-12)10-15(19)11-22-16-9-14(18(20)21)4-3-13(16)2/h3-4,9,12,15,19H,5-8,10-11H2,1-2H3
InChIKeyAOSBVRCVBDFPCD-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.37
Rot. Bonds6

About 1-(2-methyl-5-nitrophenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol

1-(2-methyl-5-nitrophenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol (PubChem CID 109415985) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 1-(2-methyl-5-nitrophenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(2-methyl-5-nitrophenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol
PubChem CID109415985
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name1-(2-methyl-5-nitrophenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol
SMILESCc1ccc([N+](=O)[O-])cc1OCC(O)CN1CCC(C)CC1
InChIInChI=1S/C16H24N2O4/c1-12-5-7-17(8-6-12)10-15(19)11-22-16-9-14(18(20)21)4-3-13(16)2/h3-4,9,12,15,19H,5-8,10-11H2,1-2H3
InChIKeyAOSBVRCVBDFPCD-UHFFFAOYSA-N
XLogP2.37
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
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

1-(2-methyl-5-nitrophenoxy)-3-piperazin-1-ylpropan-2-ol
CID 65448890
(2S)-1-(2-methylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 769296
(2R)-1-(4-tert-butyl-2-methylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 2086476
1-(3,4-dimethylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol chloride
CID 21237821
(2S)-1-(2,5-dimethylphenoxy)-3-[4-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 51629005
1-(4-methylpiperidin-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol chloride
CID 21237426
1-(2,6-dimethylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol chloride
CID 21237803
ethyl 1-[2-hydroxy-3-(4-nitrophenoxy)propyl]piperidine-4-carboxylate
CID 3409235
1-[2-hydroxy-3-(4-methyl-2-nitrophenoxy)propyl]piperidine-4-carboxamide
CID 2809886
1-(2-chlorophenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 18823227
1-(2-bromophenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 4085306
(3S)-1-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]pyrrolidin-3-ol
CID 111123240

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-5-nitrophenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol?
The IUPAC name of 1-(2-methyl-5-nitrophenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol (CID 109415985) is 1-(2-methyl-5-nitrophenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol.
What is the SMILES notation for 1-(2-methyl-5-nitrophenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol?
The canonical SMILES for 1-(2-methyl-5-nitrophenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol is Cc1ccc([N+](=O)[O-])cc1OCC(O)CN1CCC(C)CC1.
What is the InChIKey of 1-(2-methyl-5-nitrophenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol?
The InChIKey is AOSBVRCVBDFPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-12-5-7-17(8-6-12)10-15(19)11-22-16-9-14(18(20)21)4-3-13(16)2/h3-4,9,12,15,19H,5-8,10-11H2,1-2H3.
What are the key properties of 1-(2-methyl-5-nitrophenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol?
1-(2-methyl-5-nitrophenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol has a molecular weight of 308.38 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 1-(2-methyl-5-nitrophenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol is sourced from PubChem (CID 109415985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).