[2-[2-(3-methylbutoxy)ethoxy]-5-nitrophenyl]methanol

C14H21NO5 — CID 61484381

IUPAC[2-[2-(3-methylbutoxy)ethoxy]-5-nitrophenyl]methanol
SMILESCC(C)CCOCCOc1ccc([N+](=O)[O-])cc1CO
InChIInChI=1S/C14H21NO5/c1-11(2)5-6-19-7-8-20-14-4-3-13(15(17)18)9-12(14)10-16/h3-4,9,11,16H,5-8,10H2,1-2H3
InChIKeyKLMOVRXFXKDUAW-UHFFFAOYSA-N
MW283.32 g/mol
LogP2.53
Rot. Bonds9

About [2-[2-(3-methylbutoxy)ethoxy]-5-nitrophenyl]methanol

[2-[2-(3-methylbutoxy)ethoxy]-5-nitrophenyl]methanol (PubChem CID 61484381) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is [2-[2-(3-methylbutoxy)ethoxy]-5-nitrophenyl]methanol.

Molecular Properties

Compound Name[2-[2-(3-methylbutoxy)ethoxy]-5-nitrophenyl]methanol
PubChem CID61484381
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name[2-[2-(3-methylbutoxy)ethoxy]-5-nitrophenyl]methanol
SMILESCC(C)CCOCCOc1ccc([N+](=O)[O-])cc1CO
InChIInChI=1S/C14H21NO5/c1-11(2)5-6-19-7-8-20-14-4-3-13(15(17)18)9-12(14)10-16/h3-4,9,11,16H,5-8,10H2,1-2H3
InChIKeyKLMOVRXFXKDUAW-UHFFFAOYSA-N
XLogP2.53
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(3-ethoxypropoxy)-5-nitrophenyl]methanol
CID 65175373
[2-(2-fluoroethoxy)-5-nitrophenyl]methanol
CID 80695743
(2-ethoxy-5-nitrophenyl)methanol
CID 28963811
4-[2-(hydroxymethyl)-4-nitrophenoxy]-2-methylbutan-2-ol
CID 79356216
2-(bromomethyl)-4-nitro-1-(2-propoxyethoxy)benzene
CID 106453980
N-methyl-1-[2-[2-(2-methylpropoxy)ethoxy]-5-nitrophenyl]methanamine
CID 106449890
1-[2-(hydroxymethyl)-4-nitrophenoxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106991054
2-(3-methylbutoxy)-5-nitrobenzenesulfonamide
CID 43342318
N-[[2-(4-methylpentoxy)-5-nitrophenyl]methyl]ethanamine
CID 83152213
[5-nitro-2-(3,3,3-trifluoropropoxy)phenyl]methanol
CID 64564855
2-(3-methylbutoxy)-5-nitroaniline;hydrochloride
CID 3026836
2-[2-(hydroxymethyl)-4-nitrophenoxy]acetamide
CID 43472920

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3-methylbutoxy)ethoxy]-5-nitrophenyl]methanol?
The IUPAC name of [2-[2-(3-methylbutoxy)ethoxy]-5-nitrophenyl]methanol (CID 61484381) is [2-[2-(3-methylbutoxy)ethoxy]-5-nitrophenyl]methanol.
What is the SMILES notation for [2-[2-(3-methylbutoxy)ethoxy]-5-nitrophenyl]methanol?
The canonical SMILES for [2-[2-(3-methylbutoxy)ethoxy]-5-nitrophenyl]methanol is CC(C)CCOCCOc1ccc([N+](=O)[O-])cc1CO.
What is the InChIKey of [2-[2-(3-methylbutoxy)ethoxy]-5-nitrophenyl]methanol?
The InChIKey is KLMOVRXFXKDUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5/c1-11(2)5-6-19-7-8-20-14-4-3-13(15(17)18)9-12(14)10-16/h3-4,9,11,16H,5-8,10H2,1-2H3.
What are the key properties of [2-[2-(3-methylbutoxy)ethoxy]-5-nitrophenyl]methanol?
[2-[2-(3-methylbutoxy)ethoxy]-5-nitrophenyl]methanol has a molecular weight of 283.32 g/mol, XLogP of 2.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3-methylbutoxy)ethoxy]-5-nitrophenyl]methanol is sourced from PubChem (CID 61484381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).