3-[3-(tert-butylamino)-2-hydroxypropoxy]-2-phenyl-3H-isoindol-1-one

C21H26N2O3 — CID 21403342

IUPAC3-[3-(tert-butylamino)-2-hydroxypropoxy]-2-phenyl-3H-isoindol-1-one
SMILESCC(C)(C)NCC(O)COC1c2ccccc2C(=O)N1c1ccccc1
InChIInChI=1S/C21H26N2O3/c1-21(2,3)22-13-16(24)14-26-20-18-12-8-7-11-17(18)19(25)23(20)15-9-5-4-6-10-15/h4-12,16,20,22,24H,13-14H2,1-3H3
InChIKeyBQSHJTGJJCAJNB-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.11
Rot. Bonds6

About 3-[3-(tert-butylamino)-2-hydroxypropoxy]-2-phenyl-3H-isoindol-1-one

3-[3-(tert-butylamino)-2-hydroxypropoxy]-2-phenyl-3H-isoindol-1-one (PubChem CID 21403342) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 3-[3-(tert-butylamino)-2-hydroxypropoxy]-2-phenyl-3H-isoindol-1-one.

Molecular Properties

Compound Name3-[3-(tert-butylamino)-2-hydroxypropoxy]-2-phenyl-3H-isoindol-1-one
PubChem CID21403342
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name3-[3-(tert-butylamino)-2-hydroxypropoxy]-2-phenyl-3H-isoindol-1-one
SMILESCC(C)(C)NCC(O)COC1c2ccccc2C(=O)N1c1ccccc1
InChIInChI=1S/C21H26N2O3/c1-21(2,3)22-13-16(24)14-26-20-18-12-8-7-11-17(18)19(25)23(20)15-9-5-4-6-10-15/h4-12,16,20,22,24H,13-14H2,1-3H3
InChIKeyBQSHJTGJJCAJNB-UHFFFAOYSA-N
XLogP3.11
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(tert-butylamino)-2-hydroxypropoxy]-2-phenyl-3H-isoindol-1-one?
The IUPAC name of 3-[3-(tert-butylamino)-2-hydroxypropoxy]-2-phenyl-3H-isoindol-1-one (CID 21403342) is 3-[3-(tert-butylamino)-2-hydroxypropoxy]-2-phenyl-3H-isoindol-1-one.
What is the SMILES notation for 3-[3-(tert-butylamino)-2-hydroxypropoxy]-2-phenyl-3H-isoindol-1-one?
The canonical SMILES for 3-[3-(tert-butylamino)-2-hydroxypropoxy]-2-phenyl-3H-isoindol-1-one is CC(C)(C)NCC(O)COC1c2ccccc2C(=O)N1c1ccccc1.
What is the InChIKey of 3-[3-(tert-butylamino)-2-hydroxypropoxy]-2-phenyl-3H-isoindol-1-one?
The InChIKey is BQSHJTGJJCAJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-21(2,3)22-13-16(24)14-26-20-18-12-8-7-11-17(18)19(25)23(20)15-9-5-4-6-10-15/h4-12,16,20,22,24H,13-14H2,1-3H3.
What are the key properties of 3-[3-(tert-butylamino)-2-hydroxypropoxy]-2-phenyl-3H-isoindol-1-one?
3-[3-(tert-butylamino)-2-hydroxypropoxy]-2-phenyl-3H-isoindol-1-one has a molecular weight of 354.45 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(tert-butylamino)-2-hydroxypropoxy]-2-phenyl-3H-isoindol-1-one is sourced from PubChem (CID 21403342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).