3-phenoxy-1,5-di(propan-2-yl)isoquinoline

C21H23NO — CID 153460769

IUPAC3-phenoxy-1,5-di(propan-2-yl)isoquinoline
SMILESCC(C)c1cccc2c(C(C)C)nc(Oc3ccccc3)cc12
InChIInChI=1S/C21H23NO/c1-14(2)17-11-8-12-18-19(17)13-20(22-21(18)15(3)4)23-16-9-6-5-7-10-16/h5-15H,1-4H3
InChIKeyIKTQHXDIHVEEPA-UHFFFAOYSA-N
MW305.42 g/mol
LogP6.27
Rot. Bonds4

About 3-phenoxy-1,5-di(propan-2-yl)isoquinoline

3-phenoxy-1,5-di(propan-2-yl)isoquinoline (PubChem CID 153460769) has the molecular formula C21H23NO and a molecular weight of 305.42 g/mol. Its IUPAC name is 3-phenoxy-1,5-di(propan-2-yl)isoquinoline.

Molecular Properties

Compound Name3-phenoxy-1,5-di(propan-2-yl)isoquinoline
PubChem CID153460769
Molecular FormulaC21H23NO
Molecular Weight305.42 g/mol
Exact Mass305.18
IUPAC Name3-phenoxy-1,5-di(propan-2-yl)isoquinoline
SMILESCC(C)c1cccc2c(C(C)C)nc(Oc3ccccc3)cc12
InChIInChI=1S/C21H23NO/c1-14(2)17-11-8-12-18-19(17)13-20(22-21(18)15(3)4)23-16-9-6-5-7-10-16/h5-15H,1-4H3
InChIKeyIKTQHXDIHVEEPA-UHFFFAOYSA-N
XLogP6.27
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.42
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(6-phenoxy-2-pyridinyl)ethanethiol
CID 13002991
6-(3,4-dichlorophenoxy)-2,4-di(propan-2-yl)pyridin-3-amine
CID 58153470
1-[2-(3-chlorophenoxy)quinolin-4-yl]-N-methylmethanamine
CID 62323576
ethane;methane;1-propan-2-ylnaphthalene
CID 160778548
3-[2,6-di(propan-2-yl)phenyl]-11-[(6-phenoxy-2-pyridinyl)oxy]imidazo[1,2-f]phenanthridine
CID 140593578
4-chloro-6-(3-chlorophenoxy)-2-propan-2-ylpyrimidine
CID 80948656
2-phenoxyquinolin-4-amine
CID 158312324
5-cyclohexyl-3-phenoxy-6-propan-2-ylisoquinoline
CID 153460499
carbanide;cumene;ethane;methane;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;tris(yttrium)
CID 158874697
butane;1-propan-2-ylnaphthalene
CID 157253186
1,2-difluoro-3-phenoxy-4-propan-2-ylbenzene
CID 154591370
1-propan-2-ylphenanthrene
CID 12628671

Frequently Asked Questions

What is the IUPAC name of 3-phenoxy-1,5-di(propan-2-yl)isoquinoline?
The IUPAC name of 3-phenoxy-1,5-di(propan-2-yl)isoquinoline (CID 153460769) is 3-phenoxy-1,5-di(propan-2-yl)isoquinoline.
What is the SMILES notation for 3-phenoxy-1,5-di(propan-2-yl)isoquinoline?
The canonical SMILES for 3-phenoxy-1,5-di(propan-2-yl)isoquinoline is CC(C)c1cccc2c(C(C)C)nc(Oc3ccccc3)cc12.
What is the InChIKey of 3-phenoxy-1,5-di(propan-2-yl)isoquinoline?
The InChIKey is IKTQHXDIHVEEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO/c1-14(2)17-11-8-12-18-19(17)13-20(22-21(18)15(3)4)23-16-9-6-5-7-10-16/h5-15H,1-4H3.
What are the key properties of 3-phenoxy-1,5-di(propan-2-yl)isoquinoline?
3-phenoxy-1,5-di(propan-2-yl)isoquinoline has a molecular weight of 305.42 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxy-1,5-di(propan-2-yl)isoquinoline is sourced from PubChem (CID 153460769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).