5-[5-(methylaminomethyl)-2-nitrophenoxy]pentan-1-ol

C13H20N2O4 — CID 62227298

IUPAC5-[5-(methylaminomethyl)-2-nitrophenoxy]pentan-1-ol
SMILESCNCc1ccc([N+](=O)[O-])c(OCCCCCO)c1
InChIInChI=1S/C13H20N2O4/c1-14-10-11-5-6-12(15(17)18)13(9-11)19-8-4-2-3-7-16/h5-6,9,14,16H,2-4,7-8,10H2,1H3
InChIKeyOCRAXUJOZUWCDS-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.86
Rot. Bonds9

About 5-[5-(methylaminomethyl)-2-nitrophenoxy]pentan-1-ol

5-[5-(methylaminomethyl)-2-nitrophenoxy]pentan-1-ol (PubChem CID 62227298) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 5-[5-(methylaminomethyl)-2-nitrophenoxy]pentan-1-ol.

Molecular Properties

Compound Name5-[5-(methylaminomethyl)-2-nitrophenoxy]pentan-1-ol
PubChem CID62227298
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name5-[5-(methylaminomethyl)-2-nitrophenoxy]pentan-1-ol
SMILESCNCc1ccc([N+](=O)[O-])c(OCCCCCO)c1
InChIInChI=1S/C13H20N2O4/c1-14-10-11-5-6-12(15(17)18)13(9-11)19-8-4-2-3-7-16/h5-6,9,14,16H,2-4,7-8,10H2,1H3
InChIKeyOCRAXUJOZUWCDS-UHFFFAOYSA-N
XLogP1.86
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.86
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

6-[5-(ethylaminomethyl)-2-nitrophenoxy]hexan-1-ol
CID 107702531
4-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-1-ol
CID 62114489
4-[5-(aminomethyl)-2-nitrophenoxy]butan-1-ol
CID 62116714
5-[4-(ethylaminomethyl)-2-nitrophenoxy]pentan-1-ol
CID 62229147
N-methyl-1-[4-nitro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine
CID 62116382
1-(3-methoxy-4-nitrophenyl)-N-methylmethanamine
CID 62114292
1-[3-(3-methoxy-3-methylbutoxy)-4-nitrophenyl]-N-methylmethanamine
CID 103032761
N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]ethanamine
CID 104647008
(4-nitro-3-pentoxyphenyl)methanol
CID 62115918
1-(3-but-2-enoxy-4-nitrophenyl)-N-methylmethanamine
CID 76935869
1-[3-(cyclopropylmethoxy)-4-nitrophenyl]-N-methylmethanamine
CID 62116913
2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]ethanol
CID 63060105

Frequently Asked Questions

What is the IUPAC name of 5-[5-(methylaminomethyl)-2-nitrophenoxy]pentan-1-ol?
The IUPAC name of 5-[5-(methylaminomethyl)-2-nitrophenoxy]pentan-1-ol (CID 62227298) is 5-[5-(methylaminomethyl)-2-nitrophenoxy]pentan-1-ol.
What is the SMILES notation for 5-[5-(methylaminomethyl)-2-nitrophenoxy]pentan-1-ol?
The canonical SMILES for 5-[5-(methylaminomethyl)-2-nitrophenoxy]pentan-1-ol is CNCc1ccc([N+](=O)[O-])c(OCCCCCO)c1.
What is the InChIKey of 5-[5-(methylaminomethyl)-2-nitrophenoxy]pentan-1-ol?
The InChIKey is OCRAXUJOZUWCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-14-10-11-5-6-12(15(17)18)13(9-11)19-8-4-2-3-7-16/h5-6,9,14,16H,2-4,7-8,10H2,1H3.
What are the key properties of 5-[5-(methylaminomethyl)-2-nitrophenoxy]pentan-1-ol?
5-[5-(methylaminomethyl)-2-nitrophenoxy]pentan-1-ol has a molecular weight of 268.31 g/mol, XLogP of 1.86, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(methylaminomethyl)-2-nitrophenoxy]pentan-1-ol is sourced from PubChem (CID 62227298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).