3-methyl-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-5-amine

C18H22N2O — CID 82581834

IUPAC3-methyl-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCC1Cc2c(N)cccc2CN1CCOc1ccccc1
InChIInChI=1S/C18H22N2O/c1-14-12-17-15(6-5-9-18(17)19)13-20(14)10-11-21-16-7-3-2-4-8-16/h2-9,14H,10-13,19H2,1H3
InChIKeyWPTFFMHQECRLQY-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.09
Rot. Bonds4

About 3-methyl-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-5-amine

3-methyl-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-5-amine (PubChem CID 82581834) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 3-methyl-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-5-amine.

Molecular Properties

Compound Name3-methyl-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-5-amine
PubChem CID82581834
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name3-methyl-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCC1Cc2c(N)cccc2CN1CCOc1ccccc1
InChIInChI=1S/C18H22N2O/c1-14-12-17-15(6-5-9-18(17)19)13-20(14)10-11-21-16-7-3-2-4-8-16/h2-9,14H,10-13,19H2,1H3
InChIKeyWPTFFMHQECRLQY-UHFFFAOYSA-N
XLogP3.09
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-methyl-1-(2-phenoxyethyl)aziridine
CID 122210723
2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 82581674
3-methyl-2-[3-(4-methylphenoxy)propyl]-3,4-dihydro-1H-isoquinoline
CID 156649495
fluoromethane;3-methyl-2-[3-(4-methylphenoxy)propyl]-3,4-dihydro-1H-isoquinoline
CID 156649494
3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethoxy]aniline
CID 43365585
2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61015179
[2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]methanamine
CID 82581546
[3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethoxy]phenyl]methanamine
CID 43253614
5-bromo-4-methyl-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline
CID 110457439
(3S,6R)-6-methyl-1-(2-phenoxyethyl)piperidine-3-carboxamide
CID 95342008
4-[2-(1,3-dihydroisoindol-2-yl)ethoxy]aniline
CID 55050236
2,5-dimethyl-1-(3-phenoxypropyl)pyrrolidine
CID 123293615

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-5-amine?
The IUPAC name of 3-methyl-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-5-amine (CID 82581834) is 3-methyl-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-5-amine.
What is the SMILES notation for 3-methyl-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-5-amine?
The canonical SMILES for 3-methyl-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-5-amine is CC1Cc2c(N)cccc2CN1CCOc1ccccc1.
What is the InChIKey of 3-methyl-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-5-amine?
The InChIKey is WPTFFMHQECRLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-14-12-17-15(6-5-9-18(17)19)13-20(14)10-11-21-16-7-3-2-4-8-16/h2-9,14H,10-13,19H2,1H3.
What are the key properties of 3-methyl-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-5-amine?
3-methyl-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-5-amine has a molecular weight of 282.39 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-5-amine is sourced from PubChem (CID 82581834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).