2-butan-2-yl-1-phenyl-1,3-dihydroisoindole

C18H21N — CID 70881195

IUPAC2-butan-2-yl-1-phenyl-1,3-dihydroisoindole
SMILESCCC(C)N1Cc2ccccc2C1c1ccccc1
InChIInChI=1S/C18H21N/c1-3-14(2)19-13-16-11-7-8-12-17(16)18(19)15-9-5-4-6-10-15/h4-12,14,18H,3,13H2,1-2H3
InChIKeyBLUDBSUCZIAHLL-UHFFFAOYSA-N
MW251.37 g/mol
LogP4.39
Rot. Bonds3

About 2-butan-2-yl-1-phenyl-1,3-dihydroisoindole

2-butan-2-yl-1-phenyl-1,3-dihydroisoindole (PubChem CID 70881195) has the molecular formula C18H21N and a molecular weight of 251.37 g/mol. Its IUPAC name is 2-butan-2-yl-1-phenyl-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-butan-2-yl-1-phenyl-1,3-dihydroisoindole
PubChem CID70881195
Molecular FormulaC18H21N
Molecular Weight251.37 g/mol
Exact Mass251.17
IUPAC Name2-butan-2-yl-1-phenyl-1,3-dihydroisoindole
SMILESCCC(C)N1Cc2ccccc2C1c1ccccc1
InChIInChI=1S/C18H21N/c1-3-14(2)19-13-16-11-7-8-12-17(16)18(19)15-9-5-4-6-10-15/h4-12,14,18H,3,13H2,1-2H3
InChIKeyBLUDBSUCZIAHLL-UHFFFAOYSA-N
XLogP4.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-1-phenyl-1,3-dihydroisoindole?
The IUPAC name of 2-butan-2-yl-1-phenyl-1,3-dihydroisoindole (CID 70881195) is 2-butan-2-yl-1-phenyl-1,3-dihydroisoindole.
What is the SMILES notation for 2-butan-2-yl-1-phenyl-1,3-dihydroisoindole?
The canonical SMILES for 2-butan-2-yl-1-phenyl-1,3-dihydroisoindole is CCC(C)N1Cc2ccccc2C1c1ccccc1.
What is the InChIKey of 2-butan-2-yl-1-phenyl-1,3-dihydroisoindole?
The InChIKey is BLUDBSUCZIAHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N/c1-3-14(2)19-13-16-11-7-8-12-17(16)18(19)15-9-5-4-6-10-15/h4-12,14,18H,3,13H2,1-2H3.
What are the key properties of 2-butan-2-yl-1-phenyl-1,3-dihydroisoindole?
2-butan-2-yl-1-phenyl-1,3-dihydroisoindole has a molecular weight of 251.37 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-1-phenyl-1,3-dihydroisoindole is sourced from PubChem (CID 70881195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).