1-(3-tert-butyl-5-methylphenoxy)isoquinoline

C20H21NO — CID 153460811

IUPAC1-(3-tert-butyl-5-methylphenoxy)isoquinoline
SMILESCc1cc(Oc2nccc3ccccc23)cc(C(C)(C)C)c1
InChIInChI=1S/C20H21NO/c1-14-11-16(20(2,3)4)13-17(12-14)22-19-18-8-6-5-7-15(18)9-10-21-19/h5-13H,1-4H3
InChIKeyOSMPBKQQEZHFQK-UHFFFAOYSA-N
MW291.39 g/mol
LogP5.63
Rot. Bonds2

About 1-(3-tert-butyl-5-methylphenoxy)isoquinoline

1-(3-tert-butyl-5-methylphenoxy)isoquinoline (PubChem CID 153460811) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-(3-tert-butyl-5-methylphenoxy)isoquinoline.

Molecular Properties

Compound Name1-(3-tert-butyl-5-methylphenoxy)isoquinoline
PubChem CID153460811
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC Name1-(3-tert-butyl-5-methylphenoxy)isoquinoline
SMILESCc1cc(Oc2nccc3ccccc23)cc(C(C)(C)C)c1
InChIInChI=1S/C20H21NO/c1-14-11-16(20(2,3)4)13-17(12-14)22-19-18-8-6-5-7-15(18)9-10-21-19/h5-13H,1-4H3
InChIKeyOSMPBKQQEZHFQK-UHFFFAOYSA-N
XLogP5.63
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.39
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-methylphenoxy)isoquinoline
CID 118474551
2-(3-tert-butyl-5-isoquinolin-1-yloxyphenyl)-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 153421001
6-tert-butyl-2-(3-tert-butyl-5-isoquinolin-1-yloxyphenyl)-9-isoquinolin-3-ylcarbazole
CID 153421953
4-isoquinolin-1-yloxybenzoic acid
CID 80505375
[1-(3,5-dimethylphenoxy)isoquinolin-3-yl]methanol
CID 61255876
6-(3-tert-butyl-5-methylphenyl)-7-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15,17,19,21-undecaene
CID 171417966
1-(1-tert-butylpyrazol-3-yl)oxyisoquinoline
CID 91191943
1-[3-(3-tert-butyl-5-isoquinolin-3-ylphenoxy)phenyl]isoquinoline
CID 153428960
1-[3-tert-butyl-5-[4-(4-tert-butyl-2-pyridinyl)naphthalen-2-yl]oxyphenyl]isoquinoline
CID 153429141
1-[(3-chloro-2-pyridinyl)oxy]isoquinoline
CID 123551407
1-(2,4-dimethylphenoxy)benzo[h]isoquinoline
CID 153460940
4-(2,4-dimethylphenoxy)benzo[f]isoquinoline
CID 153460765

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-5-methylphenoxy)isoquinoline?
The IUPAC name of 1-(3-tert-butyl-5-methylphenoxy)isoquinoline (CID 153460811) is 1-(3-tert-butyl-5-methylphenoxy)isoquinoline.
What is the SMILES notation for 1-(3-tert-butyl-5-methylphenoxy)isoquinoline?
The canonical SMILES for 1-(3-tert-butyl-5-methylphenoxy)isoquinoline is Cc1cc(Oc2nccc3ccccc23)cc(C(C)(C)C)c1.
What is the InChIKey of 1-(3-tert-butyl-5-methylphenoxy)isoquinoline?
The InChIKey is OSMPBKQQEZHFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO/c1-14-11-16(20(2,3)4)13-17(12-14)22-19-18-8-6-5-7-15(18)9-10-21-19/h5-13H,1-4H3.
What are the key properties of 1-(3-tert-butyl-5-methylphenoxy)isoquinoline?
1-(3-tert-butyl-5-methylphenoxy)isoquinoline has a molecular weight of 291.39 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-5-methylphenoxy)isoquinoline is sourced from PubChem (CID 153460811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).