(2R,6R)-2,6-dimethyl-4-[3-(3-methyl-4-nitrophenoxy)propyl]morpholin-4-ium

C16H25N2O4+ — CID 2181659

IUPAC(2R,6R)-2,6-dimethyl-4-[3-(3-methyl-4-nitrophenoxy)propyl]morpholin-4-ium
SMILESCc1cc(OCCC[NH+]2C[C@@H](C)O[C@H](C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H24N2O4/c1-12-9-15(5-6-16(12)18(19)20)21-8-4-7-17-10-13(2)22-14(3)11-17/h5-6,9,13-14H,4,7-8,10-11H2,1-3H3/p+1/t13-,14-/m1/s1
InChIKeyBZSBSMFOOFLYCY-ZIAGYGMSSA-O
MW309.39 g/mol
LogP1.36
Rot. Bonds6

About (2R,6R)-2,6-dimethyl-4-[3-(3-methyl-4-nitrophenoxy)propyl]morpholin-4-ium

(2R,6R)-2,6-dimethyl-4-[3-(3-methyl-4-nitrophenoxy)propyl]morpholin-4-ium (PubChem CID 2181659) has the molecular formula C16H25N2O4+ and a molecular weight of 309.39 g/mol. Its IUPAC name is (2R,6R)-2,6-dimethyl-4-[3-(3-methyl-4-nitrophenoxy)propyl]morpholin-4-ium.

Molecular Properties

Compound Name(2R,6R)-2,6-dimethyl-4-[3-(3-methyl-4-nitrophenoxy)propyl]morpholin-4-ium
PubChem CID2181659
Molecular FormulaC16H25N2O4+
Molecular Weight309.39 g/mol
Exact Mass309.18
IUPAC Name(2R,6R)-2,6-dimethyl-4-[3-(3-methyl-4-nitrophenoxy)propyl]morpholin-4-ium
SMILESCc1cc(OCCC[NH+]2C[C@@H](C)O[C@H](C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H24N2O4/c1-12-9-15(5-6-16(12)18(19)20)21-8-4-7-17-10-13(2)22-14(3)11-17/h5-6,9,13-14H,4,7-8,10-11H2,1-3H3/p+1/t13-,14-/m1/s1
InChIKeyBZSBSMFOOFLYCY-ZIAGYGMSSA-O
XLogP1.36
TPSA66.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(3S,5S)-3,5-dimethyl-1-[2-(3-methyl-4-nitrophenoxy)ethyl]piperidin-1-ium
CID 7412650
4-[3-(3-methyl-4-nitrophenoxy)propyl]morpholin-4-ium
CID 2297611
1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidin-1-ium
CID 7381403
(2R,6R)-2,6-dimethyl-4-(4-naphthalen-2-yloxybutyl)morpholin-4-ium
CID 2184565
N-ethyl-3-(3-methyl-4-nitrophenoxy)propan-1-amine
CID 29015276
ethane;1-[3-(3-methyl-4-nitrophenoxy)propyl]pyrrolidine
CID 142047773
1-[4-(3-methyl-4-nitrophenoxy)butyl]pyrrolidine
CID 2299903
3-methyl-1-[3-(3-methyl-4-nitrophenoxy)propyl]piperidine
CID 2935046
2-methyl-1-nitro-4-(2-phenylethoxy)benzene
CID 15295878
1-[4-[4-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]phenyl]ethanone
CID 7380320
1-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine
CID 2195581
2-methyl-1-nitro-4-prop-2-enoxybenzene
CID 14239229

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-2,6-dimethyl-4-[3-(3-methyl-4-nitrophenoxy)propyl]morpholin-4-ium?
The IUPAC name of (2R,6R)-2,6-dimethyl-4-[3-(3-methyl-4-nitrophenoxy)propyl]morpholin-4-ium (CID 2181659) is (2R,6R)-2,6-dimethyl-4-[3-(3-methyl-4-nitrophenoxy)propyl]morpholin-4-ium.
What is the SMILES notation for (2R,6R)-2,6-dimethyl-4-[3-(3-methyl-4-nitrophenoxy)propyl]morpholin-4-ium?
The canonical SMILES for (2R,6R)-2,6-dimethyl-4-[3-(3-methyl-4-nitrophenoxy)propyl]morpholin-4-ium is Cc1cc(OCCC[NH+]2C[C@@H](C)O[C@H](C)C2)ccc1[N+](=O)[O-].
What is the InChIKey of (2R,6R)-2,6-dimethyl-4-[3-(3-methyl-4-nitrophenoxy)propyl]morpholin-4-ium?
The InChIKey is BZSBSMFOOFLYCY-ZIAGYGMSSA-O. The full InChI is InChI=1S/C16H24N2O4/c1-12-9-15(5-6-16(12)18(19)20)21-8-4-7-17-10-13(2)22-14(3)11-17/h5-6,9,13-14H,4,7-8,10-11H2,1-3H3/p+1/t13-,14-/m1/s1.
What are the key properties of (2R,6R)-2,6-dimethyl-4-[3-(3-methyl-4-nitrophenoxy)propyl]morpholin-4-ium?
(2R,6R)-2,6-dimethyl-4-[3-(3-methyl-4-nitrophenoxy)propyl]morpholin-4-ium has a molecular weight of 309.39 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-2,6-dimethyl-4-[3-(3-methyl-4-nitrophenoxy)propyl]morpholin-4-ium is sourced from PubChem (CID 2181659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).