2-(bromomethyl)-4-[(3-chloro-4-pyridinyl)methyl]-5-methylmorpholine

C12H16BrClN2O — CID 81209707

IUPAC2-(bromomethyl)-4-[(3-chloro-4-pyridinyl)methyl]-5-methylmorpholine
SMILESCC1COC(CBr)CN1Cc1ccncc1Cl
InChIInChI=1S/C12H16BrClN2O/c1-9-8-17-11(4-13)7-16(9)6-10-2-3-15-5-12(10)14/h2-3,5,9,11H,4,6-8H2,1H3
InChIKeyPPMZCNPLSZZIMN-UHFFFAOYSA-N
MW319.63 g/mol
LogP2.72
Rot. Bonds3

About 2-(bromomethyl)-4-[(3-chloro-4-pyridinyl)methyl]-5-methylmorpholine

2-(bromomethyl)-4-[(3-chloro-4-pyridinyl)methyl]-5-methylmorpholine (PubChem CID 81209707) has the molecular formula C12H16BrClN2O and a molecular weight of 319.63 g/mol. Its IUPAC name is 2-(bromomethyl)-4-[(3-chloro-4-pyridinyl)methyl]-5-methylmorpholine.

Molecular Properties

Compound Name2-(bromomethyl)-4-[(3-chloro-4-pyridinyl)methyl]-5-methylmorpholine
PubChem CID81209707
Molecular FormulaC12H16BrClN2O
Molecular Weight319.63 g/mol
Exact Mass318.01
IUPAC Name2-(bromomethyl)-4-[(3-chloro-4-pyridinyl)methyl]-5-methylmorpholine
SMILESCC1COC(CBr)CN1Cc1ccncc1Cl
InChIInChI=1S/C12H16BrClN2O/c1-9-8-17-11(4-13)7-16(9)6-10-2-3-15-5-12(10)14/h2-3,5,9,11H,4,6-8H2,1H3
InChIKeyPPMZCNPLSZZIMN-UHFFFAOYSA-N
XLogP2.72
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.63
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-5-methyl-4-(quinolin-8-ylmethyl)morpholine
CID 81210741
[(2S,5R)-4-[(4-chloro-2-methylphenyl)methyl]-5-methylmorpholin-2-yl]methanol
CID 100698230
(3R)-4-[[1-[(3-chloro-4-pyridinyl)methyl]triazol-4-yl]methyl]-3-methylmorpholine
CID 136585133
3-chloro-4-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]benzenecarbothioamide
CID 102666322
[4-[(3-chloro-2-fluorophenyl)methyl]-5-methylmorpholin-2-yl]methanol
CID 86781915
2-(bromomethyl)-5-methyl-4-(quinolin-6-ylmethyl)morpholine
CID 81210742
[4-[(2,6-dichlorophenyl)methyl]-5-methylmorpholin-2-yl]methanol
CID 81213707
4-[(4-chloro-2-fluorophenyl)methyl]-2-(chloromethyl)-5-methylmorpholine
CID 114859370
[4-[(3-chloro-4-pyridinyl)methyl]-6-methylmorpholin-2-yl]methanol
CID 102935735
[5-methyl-4-(pyridin-3-ylmethyl)morpholin-2-yl]methanamine
CID 81217823
2-(bromomethyl)-5-methyl-4-[(1-methylindazol-3-yl)methyl]morpholine
CID 81209909
[5-methyl-4-(1,2-oxazol-5-ylmethyl)morpholin-2-yl]methanol
CID 81219706

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-[(3-chloro-4-pyridinyl)methyl]-5-methylmorpholine?
The IUPAC name of 2-(bromomethyl)-4-[(3-chloro-4-pyridinyl)methyl]-5-methylmorpholine (CID 81209707) is 2-(bromomethyl)-4-[(3-chloro-4-pyridinyl)methyl]-5-methylmorpholine.
What is the SMILES notation for 2-(bromomethyl)-4-[(3-chloro-4-pyridinyl)methyl]-5-methylmorpholine?
The canonical SMILES for 2-(bromomethyl)-4-[(3-chloro-4-pyridinyl)methyl]-5-methylmorpholine is CC1COC(CBr)CN1Cc1ccncc1Cl.
What is the InChIKey of 2-(bromomethyl)-4-[(3-chloro-4-pyridinyl)methyl]-5-methylmorpholine?
The InChIKey is PPMZCNPLSZZIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN2O/c1-9-8-17-11(4-13)7-16(9)6-10-2-3-15-5-12(10)14/h2-3,5,9,11H,4,6-8H2,1H3.
What are the key properties of 2-(bromomethyl)-4-[(3-chloro-4-pyridinyl)methyl]-5-methylmorpholine?
2-(bromomethyl)-4-[(3-chloro-4-pyridinyl)methyl]-5-methylmorpholine has a molecular weight of 319.63 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-[(3-chloro-4-pyridinyl)methyl]-5-methylmorpholine is sourced from PubChem (CID 81209707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).