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

C22H29NO3 — CID 2857241

IUPAC1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
SMILESCC(C)(C)NCC(O)COc1ccccc1C(=O)CCc1ccccc1
InChIInChI=1S/C22H29NO3/c1-22(2,3)23-15-18(24)16-26-21-12-8-7-11-19(21)20(25)14-13-17-9-5-4-6-10-17/h4-12,18,23-24H,13-16H2,1-3H3
InChIKeyPZDCFPDKQRXIJF-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.63
Rot. Bonds9

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

1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one (PubChem CID 2857241) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
PubChem CID2857241
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
SMILESCC(C)(C)NCC(O)COc1ccccc1C(=O)CCc1ccccc1
InChIInChI=1S/C22H29NO3/c1-22(2,3)23-15-18(24)16-26-21-12-8-7-11-19(21)20(25)14-13-17-9-5-4-6-10-17/h4-12,18,23-24H,13-16H2,1-3H3
InChIKeyPZDCFPDKQRXIJF-UHFFFAOYSA-N
XLogP3.63
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one?
The IUPAC name of 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one (CID 2857241) is 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one is CC(C)(C)NCC(O)COc1ccccc1C(=O)CCc1ccccc1.
What is the InChIKey of 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one?
The InChIKey is PZDCFPDKQRXIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3/c1-22(2,3)23-15-18(24)16-26-21-12-8-7-11-19(21)20(25)14-13-17-9-5-4-6-10-17/h4-12,18,23-24H,13-16H2,1-3H3.
What are the key properties of 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one?
1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one has a molecular weight of 355.48 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one is sourced from PubChem (CID 2857241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).