(2S)-2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-3,4-dihydro-2H-quinoline

C19H21NO2 — CID 91749530

IUPAC(2S)-2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-3,4-dihydro-2H-quinoline
SMILESCN1c2ccccc2CC[C@@H]1CCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H21NO2/c1-20-16(10-8-15-4-2-3-5-17(15)20)9-6-14-7-11-18-19(12-14)22-13-21-18/h2-5,7,11-12,16H,6,8-10,13H2,1H3/t16-/m0/s1
InChIKeyQRYQKXWZOXSQAJ-INIZCTEOSA-N
MW295.38 g/mol
LogP3.80
Rot. Bonds3

About (2S)-2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-3,4-dihydro-2H-quinoline

(2S)-2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-3,4-dihydro-2H-quinoline (PubChem CID 91749530) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is (2S)-2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name(2S)-2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-3,4-dihydro-2H-quinoline
PubChem CID91749530
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name(2S)-2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-3,4-dihydro-2H-quinoline
SMILESCN1c2ccccc2CC[C@@H]1CCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H21NO2/c1-20-16(10-8-15-4-2-3-5-17(15)20)9-6-14-7-11-18-19(12-14)22-13-21-18/h2-5,7,11-12,16H,6,8-10,13H2,1H3/t16-/m0/s1
InChIKeyQRYQKXWZOXSQAJ-INIZCTEOSA-N
XLogP3.80
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-3,4-dihydro-2H-quinoline?
The IUPAC name of (2S)-2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-3,4-dihydro-2H-quinoline (CID 91749530) is (2S)-2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for (2S)-2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-3,4-dihydro-2H-quinoline?
The canonical SMILES for (2S)-2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-3,4-dihydro-2H-quinoline is CN1c2ccccc2CC[C@@H]1CCc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-3,4-dihydro-2H-quinoline?
The InChIKey is QRYQKXWZOXSQAJ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21NO2/c1-20-16(10-8-15-4-2-3-5-17(15)20)9-6-14-7-11-18-19(12-14)22-13-21-18/h2-5,7,11-12,16H,6,8-10,13H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-3,4-dihydro-2H-quinoline?
(2S)-2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-3,4-dihydro-2H-quinoline has a molecular weight of 295.38 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 91749530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).