[6,6-dimethyl-4-[(3-nitrophenyl)methyl]morpholin-2-yl]methanol

C14H20N2O4 — CID 114779835

IUPAC[6,6-dimethyl-4-[(3-nitrophenyl)methyl]morpholin-2-yl]methanol
SMILESCC1(C)CN(Cc2cccc([N+](=O)[O-])c2)CC(CO)O1
InChIInChI=1S/C14H20N2O4/c1-14(2)10-15(8-13(9-17)20-14)7-11-4-3-5-12(6-11)16(18)19/h3-6,13,17H,7-10H2,1-2H3
InChIKeyMJELPDZHFTVMPV-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.57
Rot. Bonds4

About [6,6-dimethyl-4-[(3-nitrophenyl)methyl]morpholin-2-yl]methanol

[6,6-dimethyl-4-[(3-nitrophenyl)methyl]morpholin-2-yl]methanol (PubChem CID 114779835) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is [6,6-dimethyl-4-[(3-nitrophenyl)methyl]morpholin-2-yl]methanol.

Molecular Properties

Compound Name[6,6-dimethyl-4-[(3-nitrophenyl)methyl]morpholin-2-yl]methanol
PubChem CID114779835
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name[6,6-dimethyl-4-[(3-nitrophenyl)methyl]morpholin-2-yl]methanol
SMILESCC1(C)CN(Cc2cccc([N+](=O)[O-])c2)CC(CO)O1
InChIInChI=1S/C14H20N2O4/c1-14(2)10-15(8-13(9-17)20-14)7-11-4-3-5-12(6-11)16(18)19/h3-6,13,17H,7-10H2,1-2H3
InChIKeyMJELPDZHFTVMPV-UHFFFAOYSA-N
XLogP1.57
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.57
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

3-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzoic acid
CID 114777343
[5-methyl-4-[(3-nitrophenyl)methyl]morpholin-2-yl]methanol
CID 81213298
4-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzoic acid
CID 114777324
(3R,4R,5R)-5-(hydroxymethyl)-1-[(3-nitrophenyl)methyl]piperidine-3,4-diol
CID 51357315
4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol
CID 80702376
[6,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methanol
CID 114779633
[4-[(3-methoxyphenyl)methyl]-6,6-dimethylmorpholin-2-yl]methanamine
CID 114782598
1-(3-chlorophenyl)-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]ethanone
CID 114777497
[4-[(1-ethylpyrazol-4-yl)methyl]-6,6-dimethylmorpholin-2-yl]methanol
CID 114779993
[4-[(2-amino-6-chlorophenyl)methyl]-6,6-dimethylmorpholin-2-yl]methanol
CID 114776448
N-methyl-1-[(3-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119918159
[4-[[4-(aminomethyl)-2-methylphenyl]methyl]-6,6-dimethylmorpholin-2-yl]methanol
CID 114776468

Frequently Asked Questions

What is the IUPAC name of [6,6-dimethyl-4-[(3-nitrophenyl)methyl]morpholin-2-yl]methanol?
The IUPAC name of [6,6-dimethyl-4-[(3-nitrophenyl)methyl]morpholin-2-yl]methanol (CID 114779835) is [6,6-dimethyl-4-[(3-nitrophenyl)methyl]morpholin-2-yl]methanol.
What is the SMILES notation for [6,6-dimethyl-4-[(3-nitrophenyl)methyl]morpholin-2-yl]methanol?
The canonical SMILES for [6,6-dimethyl-4-[(3-nitrophenyl)methyl]morpholin-2-yl]methanol is CC1(C)CN(Cc2cccc([N+](=O)[O-])c2)CC(CO)O1.
What is the InChIKey of [6,6-dimethyl-4-[(3-nitrophenyl)methyl]morpholin-2-yl]methanol?
The InChIKey is MJELPDZHFTVMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-14(2)10-15(8-13(9-17)20-14)7-11-4-3-5-12(6-11)16(18)19/h3-6,13,17H,7-10H2,1-2H3.
What are the key properties of [6,6-dimethyl-4-[(3-nitrophenyl)methyl]morpholin-2-yl]methanol?
[6,6-dimethyl-4-[(3-nitrophenyl)methyl]morpholin-2-yl]methanol has a molecular weight of 280.32 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6,6-dimethyl-4-[(3-nitrophenyl)methyl]morpholin-2-yl]methanol is sourced from PubChem (CID 114779835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).