[1-(3-ethoxy-4-nitrophenyl)azepan-2-yl]methanol

C15H22N2O4 — CID 116636995

IUPAC[1-(3-ethoxy-4-nitrophenyl)azepan-2-yl]methanol
SMILESCCOc1cc(N2CCCCCC2CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-2-21-15-10-12(7-8-14(15)17(19)20)16-9-5-3-4-6-13(16)11-18/h7-8,10,13,18H,2-6,9,11H2,1H3
InChIKeyWSTZXSAJUNKMNB-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.73
Rot. Bonds5

About [1-(3-ethoxy-4-nitrophenyl)azepan-2-yl]methanol

[1-(3-ethoxy-4-nitrophenyl)azepan-2-yl]methanol (PubChem CID 116636995) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is [1-(3-ethoxy-4-nitrophenyl)azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-(3-ethoxy-4-nitrophenyl)azepan-2-yl]methanol
PubChem CID116636995
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name[1-(3-ethoxy-4-nitrophenyl)azepan-2-yl]methanol
SMILESCCOc1cc(N2CCCCCC2CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-2-21-15-10-12(7-8-14(15)17(19)20)16-9-5-3-4-6-13(16)11-18/h7-8,10,13,18H,2-6,9,11H2,1H3
InChIKeyWSTZXSAJUNKMNB-UHFFFAOYSA-N
XLogP2.73
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.73
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-(3-amino-4-nitrophenyl)azepan-2-yl]methanol
CID 106751882
[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]methanol
CID 63677507
[(2S)-1-(3-amino-4-nitrophenyl)pyrrolidin-2-yl]methanol
CID 69218686
1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
CID 104613541
[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]methanol
CID 133401297
5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrobenzonitrile
CID 115349382
[1-(3,4-dimethoxyphenyl)piperidin-2-yl]methanol
CID 117028012
5-(2-ethylazepan-1-yl)-2-nitrobenzonitrile
CID 104689811
1-(3-ethoxy-4-nitrophenyl)piperidin-3-amine
CID 63671363
[1-(6-methoxy-3-nitro-2-pyridinyl)azepan-2-yl]methanol
CID 116636978
1-(3-methoxy-4-nitrophenyl)piperidine-2-carboxylic acid
CID 63670390
1-[1-(3-ethoxy-4-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 115966605

Frequently Asked Questions

What is the IUPAC name of [1-(3-ethoxy-4-nitrophenyl)azepan-2-yl]methanol?
The IUPAC name of [1-(3-ethoxy-4-nitrophenyl)azepan-2-yl]methanol (CID 116636995) is [1-(3-ethoxy-4-nitrophenyl)azepan-2-yl]methanol.
What is the SMILES notation for [1-(3-ethoxy-4-nitrophenyl)azepan-2-yl]methanol?
The canonical SMILES for [1-(3-ethoxy-4-nitrophenyl)azepan-2-yl]methanol is CCOc1cc(N2CCCCCC2CO)ccc1[N+](=O)[O-].
What is the InChIKey of [1-(3-ethoxy-4-nitrophenyl)azepan-2-yl]methanol?
The InChIKey is WSTZXSAJUNKMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-2-21-15-10-12(7-8-14(15)17(19)20)16-9-5-3-4-6-13(16)11-18/h7-8,10,13,18H,2-6,9,11H2,1H3.
What are the key properties of [1-(3-ethoxy-4-nitrophenyl)azepan-2-yl]methanol?
[1-(3-ethoxy-4-nitrophenyl)azepan-2-yl]methanol has a molecular weight of 294.35 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-ethoxy-4-nitrophenyl)azepan-2-yl]methanol is sourced from PubChem (CID 116636995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).