6-[5-(ethylaminomethyl)-2-nitrophenoxy]hexan-1-ol

C15H24N2O4 — CID 107702531

IUPAC6-[5-(ethylaminomethyl)-2-nitrophenoxy]hexan-1-ol
SMILESCCNCc1ccc([N+](=O)[O-])c(OCCCCCCO)c1
InChIInChI=1S/C15H24N2O4/c1-2-16-12-13-7-8-14(17(19)20)15(11-13)21-10-6-4-3-5-9-18/h7-8,11,16,18H,2-6,9-10,12H2,1H3
InChIKeyGCPXEKHKRHZZEZ-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.64
Rot. Bonds11

About 6-[5-(ethylaminomethyl)-2-nitrophenoxy]hexan-1-ol

6-[5-(ethylaminomethyl)-2-nitrophenoxy]hexan-1-ol (PubChem CID 107702531) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is 6-[5-(ethylaminomethyl)-2-nitrophenoxy]hexan-1-ol.

Molecular Properties

Compound Name6-[5-(ethylaminomethyl)-2-nitrophenoxy]hexan-1-ol
PubChem CID107702531
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name6-[5-(ethylaminomethyl)-2-nitrophenoxy]hexan-1-ol
SMILESCCNCc1ccc([N+](=O)[O-])c(OCCCCCCO)c1
InChIInChI=1S/C15H24N2O4/c1-2-16-12-13-7-8-14(17(19)20)15(11-13)21-10-6-4-3-5-9-18/h7-8,11,16,18H,2-6,9-10,12H2,1H3
InChIKeyGCPXEKHKRHZZEZ-UHFFFAOYSA-N
XLogP2.64
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.64
H-Bond Donors ≤ 52
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

5-[4-(ethylaminomethyl)-2-nitrophenoxy]pentan-1-ol
CID 62229147
N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]ethanamine
CID 104647008
5-[5-(methylaminomethyl)-2-nitrophenoxy]pentan-1-ol
CID 62227298
N-[[3-(3-methylsulfonylpropoxy)-4-nitrophenyl]methyl]ethanamine
CID 63191055
N-[[3-(2-ethylsulfonylethoxy)-4-nitrophenyl]methyl]ethanamine
CID 62116392
N-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]ethanamine
CID 62116916
4-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-1-ol
CID 62114489
4-[5-(aminomethyl)-2-nitrophenoxy]butan-1-ol
CID 62116714
N-[[3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methyl]ethanamine
CID 106450084
N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]propan-1-amine
CID 104647009
2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]ethanol
CID 63060105
(4-nitro-3-pentoxyphenyl)methanol
CID 62115918

Frequently Asked Questions

What is the IUPAC name of 6-[5-(ethylaminomethyl)-2-nitrophenoxy]hexan-1-ol?
The IUPAC name of 6-[5-(ethylaminomethyl)-2-nitrophenoxy]hexan-1-ol (CID 107702531) is 6-[5-(ethylaminomethyl)-2-nitrophenoxy]hexan-1-ol.
What is the SMILES notation for 6-[5-(ethylaminomethyl)-2-nitrophenoxy]hexan-1-ol?
The canonical SMILES for 6-[5-(ethylaminomethyl)-2-nitrophenoxy]hexan-1-ol is CCNCc1ccc([N+](=O)[O-])c(OCCCCCCO)c1.
What is the InChIKey of 6-[5-(ethylaminomethyl)-2-nitrophenoxy]hexan-1-ol?
The InChIKey is GCPXEKHKRHZZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-2-16-12-13-7-8-14(17(19)20)15(11-13)21-10-6-4-3-5-9-18/h7-8,11,16,18H,2-6,9-10,12H2,1H3.
What are the key properties of 6-[5-(ethylaminomethyl)-2-nitrophenoxy]hexan-1-ol?
6-[5-(ethylaminomethyl)-2-nitrophenoxy]hexan-1-ol has a molecular weight of 296.37 g/mol, XLogP of 2.64, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(ethylaminomethyl)-2-nitrophenoxy]hexan-1-ol is sourced from PubChem (CID 107702531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).