1-(2-methyl-5-nitrophenoxy)-3-piperazin-1-ylpropan-2-ol

C14H21N3O4 — CID 65448890

IUPAC1-(2-methyl-5-nitrophenoxy)-3-piperazin-1-ylpropan-2-ol
SMILESCc1ccc([N+](=O)[O-])cc1OCC(O)CN1CCNCC1
InChIInChI=1S/C14H21N3O4/c1-11-2-3-12(17(19)20)8-14(11)21-10-13(18)9-16-6-4-15-5-7-16/h2-3,8,13,15,18H,4-7,9-10H2,1H3
InChIKeyHHOXFSKLBUHXMI-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.55
Rot. Bonds6

About 1-(2-methyl-5-nitrophenoxy)-3-piperazin-1-ylpropan-2-ol

1-(2-methyl-5-nitrophenoxy)-3-piperazin-1-ylpropan-2-ol (PubChem CID 65448890) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-(2-methyl-5-nitrophenoxy)-3-piperazin-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-(2-methyl-5-nitrophenoxy)-3-piperazin-1-ylpropan-2-ol
PubChem CID65448890
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name1-(2-methyl-5-nitrophenoxy)-3-piperazin-1-ylpropan-2-ol
SMILESCc1ccc([N+](=O)[O-])cc1OCC(O)CN1CCNCC1
InChIInChI=1S/C14H21N3O4/c1-11-2-3-12(17(19)20)8-14(11)21-10-13(18)9-16-6-4-15-5-7-16/h2-3,8,13,15,18H,4-7,9-10H2,1H3
InChIKeyHHOXFSKLBUHXMI-UHFFFAOYSA-N
XLogP0.55
TPSA87.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-methylpiperidin-1-yl)propan-2-ol
CID 109415985
1-(2-methoxy-5-nitrophenyl)-2-piperazin-1-ylethanol
CID 4690374
(2S)-1-(2,5-dimethylphenoxy)-3-[4-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 51629005
2-(2-methyl-5-nitrophenoxy)-1-piperazin-1-ylpropan-1-one
CID 61032443
1-(azepan-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 4320215
(2S)-1-(4-nitrophenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 1122027
1-[4-[2-hydroxy-3-(2-methyl-5-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(2-methyl-5-propan-2-ylphenoxy)propan-2-ol
CID 2951769
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-methyl-5-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(2-methyl-5-propan-2-ylphenoxy)propan-2-ol
CID 51629103
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol
CID 2920022
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol;dihydrochloride
CID 2920021
1-(5-nitro-2-phenylmethoxyphenyl)-2-piperazin-1-ylethanol
CID 4019021
1-morpholin-4-yl-3-(4-nitro-2-phenylphenoxy)propan-2-ol
CID 21396178

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-5-nitrophenoxy)-3-piperazin-1-ylpropan-2-ol?
The IUPAC name of 1-(2-methyl-5-nitrophenoxy)-3-piperazin-1-ylpropan-2-ol (CID 65448890) is 1-(2-methyl-5-nitrophenoxy)-3-piperazin-1-ylpropan-2-ol.
What is the SMILES notation for 1-(2-methyl-5-nitrophenoxy)-3-piperazin-1-ylpropan-2-ol?
The canonical SMILES for 1-(2-methyl-5-nitrophenoxy)-3-piperazin-1-ylpropan-2-ol is Cc1ccc([N+](=O)[O-])cc1OCC(O)CN1CCNCC1.
What is the InChIKey of 1-(2-methyl-5-nitrophenoxy)-3-piperazin-1-ylpropan-2-ol?
The InChIKey is HHOXFSKLBUHXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-11-2-3-12(17(19)20)8-14(11)21-10-13(18)9-16-6-4-15-5-7-16/h2-3,8,13,15,18H,4-7,9-10H2,1H3.
What are the key properties of 1-(2-methyl-5-nitrophenoxy)-3-piperazin-1-ylpropan-2-ol?
1-(2-methyl-5-nitrophenoxy)-3-piperazin-1-ylpropan-2-ol has a molecular weight of 295.34 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5-nitrophenoxy)-3-piperazin-1-ylpropan-2-ol is sourced from PubChem (CID 65448890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).