6-(chloromethyl)-2,2-dimethyl-4-[(1-methylpyrazol-3-yl)methyl]morpholine

C12H20ClN3O — CID 114780605

IUPAC6-(chloromethyl)-2,2-dimethyl-4-[(1-methylpyrazol-3-yl)methyl]morpholine
SMILESCn1ccc(CN2CC(CCl)OC(C)(C)C2)n1
InChIInChI=1S/C12H20ClN3O/c1-12(2)9-16(8-11(6-13)17-12)7-10-4-5-15(3)14-10/h4-5,11H,6-9H2,1-3H3
InChIKeyWZWWLYRQLRYKCH-UHFFFAOYSA-N
MW257.76 g/mol
LogP1.64
Rot. Bonds3

About 6-(chloromethyl)-2,2-dimethyl-4-[(1-methylpyrazol-3-yl)methyl]morpholine

6-(chloromethyl)-2,2-dimethyl-4-[(1-methylpyrazol-3-yl)methyl]morpholine (PubChem CID 114780605) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 6-(chloromethyl)-2,2-dimethyl-4-[(1-methylpyrazol-3-yl)methyl]morpholine.

Molecular Properties

Compound Name6-(chloromethyl)-2,2-dimethyl-4-[(1-methylpyrazol-3-yl)methyl]morpholine
PubChem CID114780605
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name6-(chloromethyl)-2,2-dimethyl-4-[(1-methylpyrazol-3-yl)methyl]morpholine
SMILESCn1ccc(CN2CC(CCl)OC(C)(C)C2)n1
InChIInChI=1S/C12H20ClN3O/c1-12(2)9-16(8-11(6-13)17-12)7-10-4-5-15(3)14-10/h4-5,11H,6-9H2,1-3H3
InChIKeyWZWWLYRQLRYKCH-UHFFFAOYSA-N
XLogP1.64
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[[6,6-dimethyl-4-[(1-methylpyrazol-3-yl)methyl]morpholin-2-yl]methoxy]-N,N-dimethylacetamide
CID 154739970
[6-methyl-4-[(1-methylpyrazol-3-yl)methyl]morpholin-2-yl]methanol
CID 102935937
6-(chloromethyl)-2,2-dimethyl-4-(quinolin-8-ylmethyl)morpholine
CID 114780520
3-(chloromethyl)-1-[(1-methylpyrazol-3-yl)methyl]piperidine
CID 82870499
[4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-6,6-dimethylmorpholin-2-yl]methanol
CID 114779943
[1-[(1-methylpyrazol-3-yl)methyl]azetidin-3-yl]methanol
CID 82876865
3-ethyl-1-[(1-methylpyrazol-3-yl)methyl]azetidin-3-amine
CID 82871072
N-methyl-1-[(1-methylpyrazol-3-yl)methyl]pyrrolidin-3-amine
CID 82869947
6-(chloromethyl)-4-(2-ethylsulfonylethyl)-2,2-dimethylmorpholine
CID 106731416
N-methyl-1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-amine
CID 82866663
4-[(E)-but-2-enyl]-6-(chloromethyl)-2,2-dimethylmorpholine
CID 107897805
(6R)-4-benzyl-6-(bromomethyl)-2,2-dimethylmorpholine
CID 154725513

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-2,2-dimethyl-4-[(1-methylpyrazol-3-yl)methyl]morpholine?
The IUPAC name of 6-(chloromethyl)-2,2-dimethyl-4-[(1-methylpyrazol-3-yl)methyl]morpholine (CID 114780605) is 6-(chloromethyl)-2,2-dimethyl-4-[(1-methylpyrazol-3-yl)methyl]morpholine.
What is the SMILES notation for 6-(chloromethyl)-2,2-dimethyl-4-[(1-methylpyrazol-3-yl)methyl]morpholine?
The canonical SMILES for 6-(chloromethyl)-2,2-dimethyl-4-[(1-methylpyrazol-3-yl)methyl]morpholine is Cn1ccc(CN2CC(CCl)OC(C)(C)C2)n1.
What is the InChIKey of 6-(chloromethyl)-2,2-dimethyl-4-[(1-methylpyrazol-3-yl)methyl]morpholine?
The InChIKey is WZWWLYRQLRYKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-12(2)9-16(8-11(6-13)17-12)7-10-4-5-15(3)14-10/h4-5,11H,6-9H2,1-3H3.
What are the key properties of 6-(chloromethyl)-2,2-dimethyl-4-[(1-methylpyrazol-3-yl)methyl]morpholine?
6-(chloromethyl)-2,2-dimethyl-4-[(1-methylpyrazol-3-yl)methyl]morpholine has a molecular weight of 257.76 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-2,2-dimethyl-4-[(1-methylpyrazol-3-yl)methyl]morpholine is sourced from PubChem (CID 114780605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).