[2-methyl-4-[2-(2-methylphenyl)morpholin-4-yl]-3,5-dinitrophenyl]methanol

C19H21N3O6 — CID 133354219

IUPAC[2-methyl-4-[2-(2-methylphenyl)morpholin-4-yl]-3,5-dinitrophenyl]methanol
SMILESCc1ccccc1C1CN(c2c([N+](=O)[O-])cc(CO)c(C)c2[N+](=O)[O-])CCO1
InChIInChI=1S/C19H21N3O6/c1-12-5-3-4-6-15(12)17-10-20(7-8-28-17)19-16(21(24)25)9-14(11-23)13(2)18(19)22(26)27/h3-6,9,17,23H,7-8,10-11H2,1-2H3
InChIKeyKRXZVTGVXPFDSY-UHFFFAOYSA-N
MW387.39 g/mol
LogP3.19
Rot. Bonds5

About [2-methyl-4-[2-(2-methylphenyl)morpholin-4-yl]-3,5-dinitrophenyl]methanol

[2-methyl-4-[2-(2-methylphenyl)morpholin-4-yl]-3,5-dinitrophenyl]methanol (PubChem CID 133354219) has the molecular formula C19H21N3O6 and a molecular weight of 387.39 g/mol. Its IUPAC name is [2-methyl-4-[2-(2-methylphenyl)morpholin-4-yl]-3,5-dinitrophenyl]methanol.

Molecular Properties

Compound Name[2-methyl-4-[2-(2-methylphenyl)morpholin-4-yl]-3,5-dinitrophenyl]methanol
PubChem CID133354219
Molecular FormulaC19H21N3O6
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Name[2-methyl-4-[2-(2-methylphenyl)morpholin-4-yl]-3,5-dinitrophenyl]methanol
SMILESCc1ccccc1C1CN(c2c([N+](=O)[O-])cc(CO)c(C)c2[N+](=O)[O-])CCO1
InChIInChI=1S/C19H21N3O6/c1-12-5-3-4-6-15(12)17-10-20(7-8-28-17)19-16(21(24)25)9-14(11-23)13(2)18(19)22(26)27/h3-6,9,17,23H,7-8,10-11H2,1-2H3
InChIKeyKRXZVTGVXPFDSY-UHFFFAOYSA-N
XLogP3.19
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', '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

[2-methyl-3,5-dinitro-4-(4-phenylazepan-1-yl)phenyl]methanol
CID 133286669
[2-methyl-4-(4-methylazepan-1-yl)-3,5-dinitrophenyl]methanol
CID 56800064
[2-[2-(2-methylphenyl)morpholin-4-yl]quinolin-3-yl]methanol
CID 133354127
[4-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-2-methyl-3,5-dinitrophenyl]methanol
CID 133447834
[4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-methyl-3,5-dinitrophenyl]methanol
CID 133332456
methyl 2-chloro-4-[2-(2-methylphenyl)morpholin-4-yl]-5-nitrobenzoate
CID 133394494
[2-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3,5-dinitrophenyl]methanol
CID 133315551
N'-methyl-2-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]morpholine-4-carboximidamide
CID 109481193
[4-(4-but-3-ynylpiperazin-1-yl)-2-methyl-3,5-dinitrophenyl]methanol
CID 133453671
N-ethyl-2-(2-methylphenyl)-N'-[(2-nitrophenyl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 109480055
[2-methyl-4-(3-methyl-3-propylpiperidin-1-yl)-3,5-dinitrophenyl]methanol
CID 133332906
[4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-2-methyl-3,5-dinitrophenyl]methanol
CID 133386615

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[2-(2-methylphenyl)morpholin-4-yl]-3,5-dinitrophenyl]methanol?
The IUPAC name of [2-methyl-4-[2-(2-methylphenyl)morpholin-4-yl]-3,5-dinitrophenyl]methanol (CID 133354219) is [2-methyl-4-[2-(2-methylphenyl)morpholin-4-yl]-3,5-dinitrophenyl]methanol.
What is the SMILES notation for [2-methyl-4-[2-(2-methylphenyl)morpholin-4-yl]-3,5-dinitrophenyl]methanol?
The canonical SMILES for [2-methyl-4-[2-(2-methylphenyl)morpholin-4-yl]-3,5-dinitrophenyl]methanol is Cc1ccccc1C1CN(c2c([N+](=O)[O-])cc(CO)c(C)c2[N+](=O)[O-])CCO1.
What is the InChIKey of [2-methyl-4-[2-(2-methylphenyl)morpholin-4-yl]-3,5-dinitrophenyl]methanol?
The InChIKey is KRXZVTGVXPFDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6/c1-12-5-3-4-6-15(12)17-10-20(7-8-28-17)19-16(21(24)25)9-14(11-23)13(2)18(19)22(26)27/h3-6,9,17,23H,7-8,10-11H2,1-2H3.
What are the key properties of [2-methyl-4-[2-(2-methylphenyl)morpholin-4-yl]-3,5-dinitrophenyl]methanol?
[2-methyl-4-[2-(2-methylphenyl)morpholin-4-yl]-3,5-dinitrophenyl]methanol has a molecular weight of 387.39 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[2-(2-methylphenyl)morpholin-4-yl]-3,5-dinitrophenyl]methanol is sourced from PubChem (CID 133354219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).