6-(4-amino-2,6-dichlorophenoxy)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde

C19H20Cl2N2O3 — CID 175219698

IUPAC6-(4-amino-2,6-dichlorophenoxy)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
SMILESCOCCN1CCc2cc(Oc3c(Cl)cc(N)cc3Cl)ccc2C1C=O
InChIInChI=1S/C19H20Cl2N2O3/c1-25-7-6-23-5-4-12-8-14(2-3-15(12)18(23)11-24)26-19-16(20)9-13(22)10-17(19)21/h2-3,8-11,18H,4-7,22H2,1H3
InChIKeyHSHOZQBNUSNWRM-UHFFFAOYSA-N
MW395.29 g/mol
LogP4.11
Rot. Bonds6

About 6-(4-amino-2,6-dichlorophenoxy)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde

6-(4-amino-2,6-dichlorophenoxy)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde (PubChem CID 175219698) has the molecular formula C19H20Cl2N2O3 and a molecular weight of 395.29 g/mol. Its IUPAC name is 6-(4-amino-2,6-dichlorophenoxy)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde.

Molecular Properties

Compound Name6-(4-amino-2,6-dichlorophenoxy)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
PubChem CID175219698
Molecular FormulaC19H20Cl2N2O3
Molecular Weight395.29 g/mol
Exact Mass394.09
IUPAC Name6-(4-amino-2,6-dichlorophenoxy)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
SMILESCOCCN1CCc2cc(Oc3c(Cl)cc(N)cc3Cl)ccc2C1C=O
InChIInChI=1S/C19H20Cl2N2O3/c1-25-7-6-23-5-4-12-8-14(2-3-15(12)18(23)11-24)26-19-16(20)9-13(22)10-17(19)21/h2-3,8-11,18H,4-7,22H2,1H3
InChIKeyHSHOZQBNUSNWRM-UHFFFAOYSA-N
XLogP4.11
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.29
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(2,6-dichloro-4-nitrophenoxy)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
CID 175219700
6-(4-amino-2,6-dichlorophenoxy)-2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
CID 175207478
6-(4-amino-2,6-dichlorophenoxy)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
CID 175215551
6-(2,6-dichloro-4-nitrophenoxy)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
CID 175207480
2-(4-bromobutyl)-6-chloro-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
CID 174304066
3,5-dichloro-4-(4-chloro-3-ethylphenoxy)aniline
CID 106891009
5-(4-amino-2,6-dichlorophenoxy)-1-propylpyridin-2-one
CID 166510697
6-(4-amino-2,6-dichlorophenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-1-one
CID 169001978
6-(2,6-dichloro-4-hydrazinylphenoxy)-2-ethyl-3,4-dihydroisoquinolin-1-one
CID 162758049
2-[(Z)-2-aminooxy-4-hydroxybut-2-enoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
CID 121321100
2-[3,5-dichloro-4-[[2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile
CID 174177577
4-amino-2,6-dichloro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82949208

Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-2,6-dichlorophenoxy)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?
The IUPAC name of 6-(4-amino-2,6-dichlorophenoxy)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde (CID 175219698) is 6-(4-amino-2,6-dichlorophenoxy)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde.
What is the SMILES notation for 6-(4-amino-2,6-dichlorophenoxy)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?
The canonical SMILES for 6-(4-amino-2,6-dichlorophenoxy)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde is COCCN1CCc2cc(Oc3c(Cl)cc(N)cc3Cl)ccc2C1C=O.
What is the InChIKey of 6-(4-amino-2,6-dichlorophenoxy)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?
The InChIKey is HSHOZQBNUSNWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O3/c1-25-7-6-23-5-4-12-8-14(2-3-15(12)18(23)11-24)26-19-16(20)9-13(22)10-17(19)21/h2-3,8-11,18H,4-7,22H2,1H3.
What are the key properties of 6-(4-amino-2,6-dichlorophenoxy)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?
6-(4-amino-2,6-dichlorophenoxy)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde has a molecular weight of 395.29 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-2,6-dichlorophenoxy)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde is sourced from PubChem (CID 175219698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).