2-[2-(4-tert-butylphenyl)ethyl]-5,8-dichloro-3,4-dihydro-1H-isoquinoline-6,7-diol

C21H25Cl2NO2 — CID 141119515

IUPAC2-[2-(4-tert-butylphenyl)ethyl]-5,8-dichloro-3,4-dihydro-1H-isoquinoline-6,7-diol
SMILESCC(C)(C)c1ccc(CCN2CCc3c(Cl)c(O)c(O)c(Cl)c3C2)cc1
InChIInChI=1S/C21H25Cl2NO2/c1-21(2,3)14-6-4-13(5-7-14)8-10-24-11-9-15-16(12-24)18(23)20(26)19(25)17(15)22/h4-7,25-26H,8-12H2,1-3H3
InChIKeyDDUQGVRQXFZXTP-UHFFFAOYSA-N
MW394.34 g/mol
LogP5.30
Rot. Bonds3

About 2-[2-(4-tert-butylphenyl)ethyl]-5,8-dichloro-3,4-dihydro-1H-isoquinoline-6,7-diol

2-[2-(4-tert-butylphenyl)ethyl]-5,8-dichloro-3,4-dihydro-1H-isoquinoline-6,7-diol (PubChem CID 141119515) has the molecular formula C21H25Cl2NO2 and a molecular weight of 394.34 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)ethyl]-5,8-dichloro-3,4-dihydro-1H-isoquinoline-6,7-diol.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenyl)ethyl]-5,8-dichloro-3,4-dihydro-1H-isoquinoline-6,7-diol
PubChem CID141119515
Molecular FormulaC21H25Cl2NO2
Molecular Weight394.34 g/mol
Exact Mass393.13
IUPAC Name2-[2-(4-tert-butylphenyl)ethyl]-5,8-dichloro-3,4-dihydro-1H-isoquinoline-6,7-diol
SMILESCC(C)(C)c1ccc(CCN2CCc3c(Cl)c(O)c(O)c(Cl)c3C2)cc1
InChIInChI=1S/C21H25Cl2NO2/c1-21(2,3)14-6-4-13(5-7-14)8-10-24-11-9-15-16(12-24)18(23)20(26)19(25)17(15)22/h4-7,25-26H,8-12H2,1-3H3
InChIKeyDDUQGVRQXFZXTP-UHFFFAOYSA-N
XLogP5.30
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.34
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-pyrrolidin-1-ylethyl)phenyl]propan-2-amine
CID 117337032
2-[2-(4-bromophenyl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-5-ol
CID 141119514
(3S)-1-[2-(4-tert-butylphenyl)ethyl]pyrrolidin-3-amine
CID 94769640
1-[2-(4-tert-butylphenyl)ethyl]-1,4-diazepane
CID 82090319
2-[(4-tert-butylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 118072735
2-[2-(4-tert-butylphenyl)ethyl]-N-(2-fluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 118074354
1-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]piperazine
CID 117389286
6-[3-[3-(4-tert-butylphenyl)propanoylamino]propyl]-2-[(4-chlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 118307426
6-methoxy-8-(4-methoxyphenyl)-2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-7-ol
CID 71281246
6-methoxy-8-(4-methylthiophen-2-yl)-2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-7-ol
CID 71281106
1-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 113074562
2-[(3S)-1-[2-(4-tert-butylphenyl)ethyl]piperidin-3-yl]acetamide
CID 100707753

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenyl)ethyl]-5,8-dichloro-3,4-dihydro-1H-isoquinoline-6,7-diol?
The IUPAC name of 2-[2-(4-tert-butylphenyl)ethyl]-5,8-dichloro-3,4-dihydro-1H-isoquinoline-6,7-diol (CID 141119515) is 2-[2-(4-tert-butylphenyl)ethyl]-5,8-dichloro-3,4-dihydro-1H-isoquinoline-6,7-diol.
What is the SMILES notation for 2-[2-(4-tert-butylphenyl)ethyl]-5,8-dichloro-3,4-dihydro-1H-isoquinoline-6,7-diol?
The canonical SMILES for 2-[2-(4-tert-butylphenyl)ethyl]-5,8-dichloro-3,4-dihydro-1H-isoquinoline-6,7-diol is CC(C)(C)c1ccc(CCN2CCc3c(Cl)c(O)c(O)c(Cl)c3C2)cc1.
What is the InChIKey of 2-[2-(4-tert-butylphenyl)ethyl]-5,8-dichloro-3,4-dihydro-1H-isoquinoline-6,7-diol?
The InChIKey is DDUQGVRQXFZXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2NO2/c1-21(2,3)14-6-4-13(5-7-14)8-10-24-11-9-15-16(12-24)18(23)20(26)19(25)17(15)22/h4-7,25-26H,8-12H2,1-3H3.
What are the key properties of 2-[2-(4-tert-butylphenyl)ethyl]-5,8-dichloro-3,4-dihydro-1H-isoquinoline-6,7-diol?
2-[2-(4-tert-butylphenyl)ethyl]-5,8-dichloro-3,4-dihydro-1H-isoquinoline-6,7-diol has a molecular weight of 394.34 g/mol, XLogP of 5.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylphenyl)ethyl]-5,8-dichloro-3,4-dihydro-1H-isoquinoline-6,7-diol is sourced from PubChem (CID 141119515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).