2-(chloromethyl)-4-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-methylmorpholine

C16H22ClNO2 — CID 81209834

IUPAC2-(chloromethyl)-4-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-methylmorpholine
SMILESCC1COC(CCl)CN1CC1OCCc2ccccc21
InChIInChI=1S/C16H22ClNO2/c1-12-11-20-14(8-17)9-18(12)10-16-15-5-3-2-4-13(15)6-7-19-16/h2-5,12,14,16H,6-11H2,1H3
InChIKeyRWAGJJJIBIBZLP-UHFFFAOYSA-N
MW295.81 g/mol
LogP2.63
Rot. Bonds3

About 2-(chloromethyl)-4-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-methylmorpholine

2-(chloromethyl)-4-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-methylmorpholine (PubChem CID 81209834) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 2-(chloromethyl)-4-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-methylmorpholine.

Molecular Properties

Compound Name2-(chloromethyl)-4-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-methylmorpholine
PubChem CID81209834
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name2-(chloromethyl)-4-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-methylmorpholine
SMILESCC1COC(CCl)CN1CC1OCCc2ccccc21
InChIInChI=1S/C16H22ClNO2/c1-12-11-20-14(8-17)9-18(12)10-16-15-5-3-2-4-13(15)6-7-19-16/h2-5,12,14,16H,6-11H2,1H3
InChIKeyRWAGJJJIBIBZLP-UHFFFAOYSA-N
XLogP2.63
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 52.63
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-(chloromethyl)-4-(2,3-dihydro-1-benzofuran-2-ylmethyl)-5-methylmorpholine
CID 81209600
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-methyl-2-propylpiperazine
CID 64845482
[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylpiperazin-2-yl]methanamine
CID 80506165
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methylpiperidin-4-ol
CID 114502722
2-(bromomethyl)-1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidine
CID 80668981
2-(chloromethyl)-4-(2,3-dihydro-1H-inden-5-ylmethyl)-5-methylmorpholine
CID 81209952
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-diethylazanium
CID 6937341
1-(iodomethyl)-3,4-dihydro-1H-isochromene
CID 64788937
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol
CID 129369937
(3S)-1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidin-3-amine
CID 115302560
2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine
CID 14141276
1-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)imidazol-4-yl]-N-methylmethanamine
CID 106718319

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-methylmorpholine?
The IUPAC name of 2-(chloromethyl)-4-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-methylmorpholine (CID 81209834) is 2-(chloromethyl)-4-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-methylmorpholine.
What is the SMILES notation for 2-(chloromethyl)-4-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-methylmorpholine?
The canonical SMILES for 2-(chloromethyl)-4-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-methylmorpholine is CC1COC(CCl)CN1CC1OCCc2ccccc21.
What is the InChIKey of 2-(chloromethyl)-4-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-methylmorpholine?
The InChIKey is RWAGJJJIBIBZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-12-11-20-14(8-17)9-18(12)10-16-15-5-3-2-4-13(15)6-7-19-16/h2-5,12,14,16H,6-11H2,1H3.
What are the key properties of 2-(chloromethyl)-4-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-methylmorpholine?
2-(chloromethyl)-4-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-methylmorpholine has a molecular weight of 295.81 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-methylmorpholine is sourced from PubChem (CID 81209834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).