4-[2-(bromomethyl)-4-nitrophenyl]-2,2,6,6-tetramethylmorpholine

C15H21BrN2O3 — CID 107085435

IUPAC4-[2-(bromomethyl)-4-nitrophenyl]-2,2,6,6-tetramethylmorpholine
SMILESCC1(C)CN(c2ccc([N+](=O)[O-])cc2CBr)CC(C)(C)O1
InChIInChI=1S/C15H21BrN2O3/c1-14(2)9-17(10-15(3,4)21-14)13-6-5-12(18(19)20)7-11(13)8-16/h5-7H,8-10H2,1-4H3
InChIKeyDAAYQTYMOHRRCR-UHFFFAOYSA-N
MW357.25 g/mol
LogP3.88
Rot. Bonds3

About 4-[2-(bromomethyl)-4-nitrophenyl]-2,2,6,6-tetramethylmorpholine

4-[2-(bromomethyl)-4-nitrophenyl]-2,2,6,6-tetramethylmorpholine (PubChem CID 107085435) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-4-nitrophenyl]-2,2,6,6-tetramethylmorpholine.

Molecular Properties

Compound Name4-[2-(bromomethyl)-4-nitrophenyl]-2,2,6,6-tetramethylmorpholine
PubChem CID107085435
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name4-[2-(bromomethyl)-4-nitrophenyl]-2,2,6,6-tetramethylmorpholine
SMILESCC1(C)CN(c2ccc([N+](=O)[O-])cc2CBr)CC(C)(C)O1
InChIInChI=1S/C15H21BrN2O3/c1-14(2)9-17(10-15(3,4)21-14)13-6-5-12(18(19)20)7-11(13)8-16/h5-7H,8-10H2,1-4H3
InChIKeyDAAYQTYMOHRRCR-UHFFFAOYSA-N
XLogP3.88
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[2-(bromomethyl)-4-nitrophenyl]-2,2,6,6-tetramethylmorpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-nitro-2-(2,2,6,6-tetramethylmorpholin-4-yl)phenyl]methanol
CID 102744682
1-[2-(bromomethyl)-4-nitrophenyl]-3,3-dimethylpiperidine
CID 107083888
1-[2-(bromomethyl)-4-nitrophenyl]-3-methylpiperidine
CID 107079018
1-[2-(bromomethyl)-4-nitrophenyl]pyrrolidine-2,5-dione
CID 129185501
1,2-bis(bromomethyl)-4-nitrobenzene;ethane
CID 143301979
2-[2-(bromomethyl)-4-nitrophenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 107080648
7-[2-(bromomethyl)-4-nitrophenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 107084091
(2S,6R)-4-(2-ethyl-4-nitrophenyl)-2,6-dimethylmorpholine
CID 100804874
1-[2-(bromomethyl)-4-nitrophenyl]-4-ethyl-3,5-dimethylpyrazole
CID 107085900
1-[2-(bromomethyl)-4-nitrophenyl]-3-cyclopropylpyrazole
CID 107086093
5-amino-2-(2,2,6,6-tetramethylmorpholin-4-yl)benzonitrile
CID 102742837
[2-(3,4-dimethylpyrrolidin-1-yl)-5-nitrophenyl]methanol
CID 79189014

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-4-nitrophenyl]-2,2,6,6-tetramethylmorpholine?
The IUPAC name of 4-[2-(bromomethyl)-4-nitrophenyl]-2,2,6,6-tetramethylmorpholine (CID 107085435) is 4-[2-(bromomethyl)-4-nitrophenyl]-2,2,6,6-tetramethylmorpholine.
What is the SMILES notation for 4-[2-(bromomethyl)-4-nitrophenyl]-2,2,6,6-tetramethylmorpholine?
The canonical SMILES for 4-[2-(bromomethyl)-4-nitrophenyl]-2,2,6,6-tetramethylmorpholine is CC1(C)CN(c2ccc([N+](=O)[O-])cc2CBr)CC(C)(C)O1.
What is the InChIKey of 4-[2-(bromomethyl)-4-nitrophenyl]-2,2,6,6-tetramethylmorpholine?
The InChIKey is DAAYQTYMOHRRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-14(2)9-17(10-15(3,4)21-14)13-6-5-12(18(19)20)7-11(13)8-16/h5-7H,8-10H2,1-4H3.
What are the key properties of 4-[2-(bromomethyl)-4-nitrophenyl]-2,2,6,6-tetramethylmorpholine?
4-[2-(bromomethyl)-4-nitrophenyl]-2,2,6,6-tetramethylmorpholine has a molecular weight of 357.25 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-4-nitrophenyl]-2,2,6,6-tetramethylmorpholine is sourced from PubChem (CID 107085435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).