methyl 2-[3,4-dihydro-1H-isochromen-1-ylmethyl(methyl)amino]acetate

C14H19NO3 — CID 62737324

IUPACmethyl 2-[3,4-dihydro-1H-isochromen-1-ylmethyl(methyl)amino]acetate
SMILESCOC(=O)CN(C)CC1OCCc2ccccc21
InChIInChI=1S/C14H19NO3/c1-15(10-14(16)17-2)9-13-12-6-4-3-5-11(12)7-8-18-13/h3-6,13H,7-10H2,1-2H3
InChIKeyJBQBYNUIOPQVFH-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.41
Rot. Bonds4

About methyl 2-[3,4-dihydro-1H-isochromen-1-ylmethyl(methyl)amino]acetate

methyl 2-[3,4-dihydro-1H-isochromen-1-ylmethyl(methyl)amino]acetate (PubChem CID 62737324) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl 2-[3,4-dihydro-1H-isochromen-1-ylmethyl(methyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[3,4-dihydro-1H-isochromen-1-ylmethyl(methyl)amino]acetate
PubChem CID62737324
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl 2-[3,4-dihydro-1H-isochromen-1-ylmethyl(methyl)amino]acetate
SMILESCOC(=O)CN(C)CC1OCCc2ccccc21
InChIInChI=1S/C14H19NO3/c1-15(10-14(16)17-2)9-13-12-6-4-3-5-11(12)7-8-18-13/h3-6,13H,7-10H2,1-2H3
InChIKeyJBQBYNUIOPQVFH-UHFFFAOYSA-N
XLogP1.41
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3,4-dihydro-1H-isochromen-1-ylmethyl(methyl)amino]-N-(pyridin-3-ylmethyl)acetamide
CID 75370672
2-(2-chloroethoxy)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methylethanamine
CID 114242586
N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2,4-dimethoxy-N-methylbenzamide
CID 96998330
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3,4,5-trifluoro-N-methylbenzamide
CID 95292524
N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N',2,2-trimethylpropane-1,3-diamine
CID 79652460
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methyl-1-piperidin-3-ylmethanamine
CID 103815781
methyl 2-[6-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]-2-pyridinyl]acetate
CID 129400445
3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid
CID 23288809
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylcyclopropyl)ethanone
CID 65421680
N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylisoquinoline-1-carboxamide
CID 95284325
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N,2,5-trimethyl-1H-imidazole-4-carboxamide
CID 138036603
(2R)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide
CID 92606011

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,4-dihydro-1H-isochromen-1-ylmethyl(methyl)amino]acetate?
The IUPAC name of methyl 2-[3,4-dihydro-1H-isochromen-1-ylmethyl(methyl)amino]acetate (CID 62737324) is methyl 2-[3,4-dihydro-1H-isochromen-1-ylmethyl(methyl)amino]acetate.
What is the SMILES notation for methyl 2-[3,4-dihydro-1H-isochromen-1-ylmethyl(methyl)amino]acetate?
The canonical SMILES for methyl 2-[3,4-dihydro-1H-isochromen-1-ylmethyl(methyl)amino]acetate is COC(=O)CN(C)CC1OCCc2ccccc21.
What is the InChIKey of methyl 2-[3,4-dihydro-1H-isochromen-1-ylmethyl(methyl)amino]acetate?
The InChIKey is JBQBYNUIOPQVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-15(10-14(16)17-2)9-13-12-6-4-3-5-11(12)7-8-18-13/h3-6,13H,7-10H2,1-2H3.
What are the key properties of methyl 2-[3,4-dihydro-1H-isochromen-1-ylmethyl(methyl)amino]acetate?
methyl 2-[3,4-dihydro-1H-isochromen-1-ylmethyl(methyl)amino]acetate has a molecular weight of 249.31 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,4-dihydro-1H-isochromen-1-ylmethyl(methyl)amino]acetate is sourced from PubChem (CID 62737324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).