1-[[5-(methylaminomethyl)-2-nitrophenoxy]methyl]cyclohexan-1-ol

C15H22N2O4 — CID 65208374

IUPAC1-[[5-(methylaminomethyl)-2-nitrophenoxy]methyl]cyclohexan-1-ol
SMILESCNCc1ccc([N+](=O)[O-])c(OCC2(O)CCCCC2)c1
InChIInChI=1S/C15H22N2O4/c1-16-10-12-5-6-13(17(19)20)14(9-12)21-11-15(18)7-3-2-4-8-15/h5-6,9,16,18H,2-4,7-8,10-11H2,1H3
InChIKeySIYHQSRUQFCOKX-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.39
Rot. Bonds6

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

1-[[5-(methylaminomethyl)-2-nitrophenoxy]methyl]cyclohexan-1-ol (PubChem CID 65208374) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-[[5-(methylaminomethyl)-2-nitrophenoxy]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[[5-(methylaminomethyl)-2-nitrophenoxy]methyl]cyclohexan-1-ol
PubChem CID65208374
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name1-[[5-(methylaminomethyl)-2-nitrophenoxy]methyl]cyclohexan-1-ol
SMILESCNCc1ccc([N+](=O)[O-])c(OCC2(O)CCCCC2)c1
InChIInChI=1S/C15H22N2O4/c1-16-10-12-5-6-13(17(19)20)14(9-12)21-11-15(18)7-3-2-4-8-15/h5-6,9,16,18H,2-4,7-8,10-11H2,1H3
InChIKeySIYHQSRUQFCOKX-UHFFFAOYSA-N
XLogP2.39
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.39
H-Bond Donors ≤ 52
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-[(5-fluoro-2-nitrophenoxy)methyl]cyclohexan-1-ol
CID 65213300
1-[[2-ethoxy-4-(methylaminomethyl)phenoxy]methyl]cyclohexan-1-ol
CID 65208536
1-[3-(cyclopropylmethoxy)-4-nitrophenyl]-N-methylmethanamine
CID 62116913
1-(3-methoxy-4-nitrophenyl)-N-methylmethanamine
CID 62114292
1-(3-cyclohexyloxy-4-nitrophenyl)-N-methylmethanamine
CID 62115686
5-[5-(methylaminomethyl)-2-nitrophenoxy]pentan-1-ol
CID 62227298
N-methyl-1-[4-nitro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine
CID 62116382
1-(3-but-2-enoxy-4-nitrophenyl)-N-methylmethanamine
CID 76935869
1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]-4-nitrophenyl]-N-methylmethanamine
CID 114188720
N-methyl-1-[4-nitro-3-(pyridin-4-ylmethoxy)phenyl]methanamine
CID 62115688
1-[[3-(methylaminomethyl)phenoxy]methyl]cyclohexan-1-ol
CID 65208592
1-[3-(3-methoxy-3-methylbutoxy)-4-nitrophenyl]-N-methylmethanamine
CID 103032761

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(methylaminomethyl)-2-nitrophenoxy]methyl]cyclohexan-1-ol?
The IUPAC name of 1-[[5-(methylaminomethyl)-2-nitrophenoxy]methyl]cyclohexan-1-ol (CID 65208374) is 1-[[5-(methylaminomethyl)-2-nitrophenoxy]methyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[[5-(methylaminomethyl)-2-nitrophenoxy]methyl]cyclohexan-1-ol?
The canonical SMILES for 1-[[5-(methylaminomethyl)-2-nitrophenoxy]methyl]cyclohexan-1-ol is CNCc1ccc([N+](=O)[O-])c(OCC2(O)CCCCC2)c1.
What is the InChIKey of 1-[[5-(methylaminomethyl)-2-nitrophenoxy]methyl]cyclohexan-1-ol?
The InChIKey is SIYHQSRUQFCOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-16-10-12-5-6-13(17(19)20)14(9-12)21-11-15(18)7-3-2-4-8-15/h5-6,9,16,18H,2-4,7-8,10-11H2,1H3.
What are the key properties of 1-[[5-(methylaminomethyl)-2-nitrophenoxy]methyl]cyclohexan-1-ol?
1-[[5-(methylaminomethyl)-2-nitrophenoxy]methyl]cyclohexan-1-ol has a molecular weight of 294.35 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(methylaminomethyl)-2-nitrophenoxy]methyl]cyclohexan-1-ol is sourced from PubChem (CID 65208374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).