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

C22H29ClNO3- — CID 53346768

IUPAC1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one chloride
SMILESCC(C)(C)NCC(O)COc1ccccc1C(=O)CCc1ccccc1.[Cl-]
InChIInChI=1S/C22H29NO3.ClH/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;1H/p-1
InChIKeyPXBGAENZBXUROI-UHFFFAOYSA-M
MW390.93 g/mol
LogP0.63
Rot. Bonds9

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

1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one chloride (PubChem CID 53346768) has the molecular formula C22H29ClNO3- and a molecular weight of 390.93 g/mol. Its IUPAC name is 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one chloride.

Molecular Properties

Compound Name1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one chloride
PubChem CID53346768
Molecular FormulaC22H29ClNO3-
Molecular Weight390.93 g/mol
Exact Mass390.18
IUPAC Name1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one chloride
SMILESCC(C)(C)NCC(O)COc1ccccc1C(=O)CCc1ccccc1.[Cl-]
InChIInChI=1S/C22H29NO3.ClH/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;1H/p-1
InChIKeyPXBGAENZBXUROI-UHFFFAOYSA-M
XLogP0.63
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.93
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
CID 1353740
1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]butan-1-one;oxalic acid
CID 117068857
methyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate
CID 13040879
1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-(1H-indol-4-yl)propan-1-one
CID 3066297
1-[2-[(2R)-3-(diethylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
CID 1353093
[2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-methyl-di(propan-2-yl)azanium
CID 10436866
4-[3-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-oxopropyl]-1,3-dihydroindol-2-one
CID 3066299
1-[2-[(2S)-2-hydroxy-3-[[(2S)-2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-propylamino]propoxy]phenyl]-3-phenylpropan-1-one
CID 76956070
1-(tert-butylamino)-3-(2-tert-butylphenoxy)propan-2-ol;hydrochloride
CID 2873516
(2R)-1-(tert-butylamino)-3-(2-methylphenoxy)propan-2-ol
CID 27319600
2-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]acetamide
CID 10424650
1-[2-[(2R)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
CID 73351214

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one chloride?
The IUPAC name of 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one chloride (CID 53346768) is 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one chloride.
What is the SMILES notation for 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one chloride?
The canonical SMILES for 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one chloride is CC(C)(C)NCC(O)COc1ccccc1C(=O)CCc1ccccc1.[Cl-].
What is the InChIKey of 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one chloride?
The InChIKey is PXBGAENZBXUROI-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H29NO3.ClH/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;1H/p-1.
What are the key properties of 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one chloride?
1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one chloride has a molecular weight of 390.93 g/mol, XLogP of 0.63, 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 chloride is sourced from PubChem (CID 53346768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).