2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(2-nitrophenyl)methyl]ethanamine

C15H23N3O3 — CID 95567475

IUPAC2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(2-nitrophenyl)methyl]ethanamine
SMILESC[C@@H]1CN(CCNCc2ccccc2[N+](=O)[O-])C[C@@H](C)O1
InChIInChI=1S/C15H23N3O3/c1-12-10-17(11-13(2)21-12)8-7-16-9-14-5-3-4-6-15(14)18(19)20/h3-6,12-13,16H,7-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyXHEPQRQZKNEKRB-CHWSQXEVSA-N
MW293.37 g/mol
LogP1.79
Rot. Bonds6

About 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(2-nitrophenyl)methyl]ethanamine

2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(2-nitrophenyl)methyl]ethanamine (PubChem CID 95567475) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(2-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(2-nitrophenyl)methyl]ethanamine
PubChem CID95567475
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(2-nitrophenyl)methyl]ethanamine
SMILESC[C@@H]1CN(CCNCc2ccccc2[N+](=O)[O-])C[C@@H](C)O1
InChIInChI=1S/C15H23N3O3/c1-12-10-17(11-13(2)21-12)8-7-16-9-14-5-3-4-6-15(14)18(19)20/h3-6,12-13,16H,7-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyXHEPQRQZKNEKRB-CHWSQXEVSA-N
XLogP1.79
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.79
H-Bond Donors ≤ 51
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

N-[(2-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 28654094
2,6-dimethyl-4-[(2-nitrophenyl)methylsulfonyl]morpholine
CID 4994526
N-[(2-nitrophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28658227
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(2-nitrophenyl)ethanone
CID 876656
N-[(2-nitrophenyl)methyl]-2-phenylethanamine
CID 2063752
N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-(2-nitrophenyl)acetamide
CID 24646123
N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-(2-nitrophenyl)acetamide
CID 26863026
N'-[(2-nitrophenyl)methyl]ethane-1,2-diamine;trihydrochloride
CID 175115663
N-[(2-nitrophenyl)methyl]nonan-1-amine
CID 60669264
2-(2-nitrophenyl)-N-(2-piperidin-1-ylethyl)ethanamine
CID 63063657
(2R,6R)-2,6-dimethyl-4-(2-nitrophenyl)morpholine
CID 7210197
N-[(2-nitrophenyl)methyl]but-3-yn-1-amine
CID 63656664

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(2-nitrophenyl)methyl]ethanamine?
The IUPAC name of 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(2-nitrophenyl)methyl]ethanamine (CID 95567475) is 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(2-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(2-nitrophenyl)methyl]ethanamine?
The canonical SMILES for 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(2-nitrophenyl)methyl]ethanamine is C[C@@H]1CN(CCNCc2ccccc2[N+](=O)[O-])C[C@@H](C)O1.
What is the InChIKey of 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(2-nitrophenyl)methyl]ethanamine?
The InChIKey is XHEPQRQZKNEKRB-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-12-10-17(11-13(2)21-12)8-7-16-9-14-5-3-4-6-15(14)18(19)20/h3-6,12-13,16H,7-11H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(2-nitrophenyl)methyl]ethanamine?
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(2-nitrophenyl)methyl]ethanamine has a molecular weight of 293.37 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(2-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 95567475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).