[(3S,4S)-4-amino-3-methyl-3,4-dihydro-1H-isochromen-6-yl] N-ethyl-N-methylcarbamate

C14H20N2O3 — CID 134221260

IUPAC[(3S,4S)-4-amino-3-methyl-3,4-dihydro-1H-isochromen-6-yl] N-ethyl-N-methylcarbamate
SMILESCCN(C)C(=O)Oc1ccc2c(c1)[C@H](N)[C@H](C)OC2
InChIInChI=1S/C14H20N2O3/c1-4-16(3)14(17)19-11-6-5-10-8-18-9(2)13(15)12(10)7-11/h5-7,9,13H,4,8,15H2,1-3H3/t9-,13+/m0/s1
InChIKeyPYDLHZPPFJJVFU-TVQRCGJNSA-N
MW264.32 g/mol
LogP2.06
Rot. Bonds2

About [(3S,4S)-4-amino-3-methyl-3,4-dihydro-1H-isochromen-6-yl] N-ethyl-N-methylcarbamate

[(3S,4S)-4-amino-3-methyl-3,4-dihydro-1H-isochromen-6-yl] N-ethyl-N-methylcarbamate (PubChem CID 134221260) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is [(3S,4S)-4-amino-3-methyl-3,4-dihydro-1H-isochromen-6-yl] N-ethyl-N-methylcarbamate.

Molecular Properties

Compound Name[(3S,4S)-4-amino-3-methyl-3,4-dihydro-1H-isochromen-6-yl] N-ethyl-N-methylcarbamate
PubChem CID134221260
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name[(3S,4S)-4-amino-3-methyl-3,4-dihydro-1H-isochromen-6-yl] N-ethyl-N-methylcarbamate
SMILESCCN(C)C(=O)Oc1ccc2c(c1)[C@H](N)[C@H](C)OC2
InChIInChI=1S/C14H20N2O3/c1-4-16(3)14(17)19-11-6-5-10-8-18-9(2)13(15)12(10)7-11/h5-7,9,13H,4,8,15H2,1-3H3/t9-,13+/m0/s1
InChIKeyPYDLHZPPFJJVFU-TVQRCGJNSA-N
XLogP2.06
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-amino-3-methyl-3,4-dihydro-1H-isochromen-6-yl] N-ethyl-N-methylcarbamate?
The IUPAC name of [(3S,4S)-4-amino-3-methyl-3,4-dihydro-1H-isochromen-6-yl] N-ethyl-N-methylcarbamate (CID 134221260) is [(3S,4S)-4-amino-3-methyl-3,4-dihydro-1H-isochromen-6-yl] N-ethyl-N-methylcarbamate.
What is the SMILES notation for [(3S,4S)-4-amino-3-methyl-3,4-dihydro-1H-isochromen-6-yl] N-ethyl-N-methylcarbamate?
The canonical SMILES for [(3S,4S)-4-amino-3-methyl-3,4-dihydro-1H-isochromen-6-yl] N-ethyl-N-methylcarbamate is CCN(C)C(=O)Oc1ccc2c(c1)[C@H](N)[C@H](C)OC2.
What is the InChIKey of [(3S,4S)-4-amino-3-methyl-3,4-dihydro-1H-isochromen-6-yl] N-ethyl-N-methylcarbamate?
The InChIKey is PYDLHZPPFJJVFU-TVQRCGJNSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-4-16(3)14(17)19-11-6-5-10-8-18-9(2)13(15)12(10)7-11/h5-7,9,13H,4,8,15H2,1-3H3/t9-,13+/m0/s1.
What are the key properties of [(3S,4S)-4-amino-3-methyl-3,4-dihydro-1H-isochromen-6-yl] N-ethyl-N-methylcarbamate?
[(3S,4S)-4-amino-3-methyl-3,4-dihydro-1H-isochromen-6-yl] N-ethyl-N-methylcarbamate has a molecular weight of 264.32 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-amino-3-methyl-3,4-dihydro-1H-isochromen-6-yl] N-ethyl-N-methylcarbamate is sourced from PubChem (CID 134221260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).