(3R)-3-amino-4-[4-(4-phenoxyphenoxy)phenyl]butan-2-one;hydrochloride

C22H22ClNO3 — CID 159787435

IUPAC(3R)-3-amino-4-[4-(4-phenoxyphenoxy)phenyl]butan-2-one;hydrochloride
SMILESCC(=O)[C@H](N)Cc1ccc(Oc2ccc(Oc3ccccc3)cc2)cc1.Cl
InChIInChI=1S/C22H21NO3.ClH/c1-16(24)22(23)15-17-7-9-19(10-8-17)26-21-13-11-20(12-14-21)25-18-5-3-2-4-6-18;/h2-14,22H,15,23H2,1H3;1H/t22-;/m1./s1
InChIKeyROBIHDHLVOSZAL-VZYDHVRKSA-N
MW383.88 g/mol
LogP5.15
Rot. Bonds7

About (3R)-3-amino-4-[4-(4-phenoxyphenoxy)phenyl]butan-2-one;hydrochloride

(3R)-3-amino-4-[4-(4-phenoxyphenoxy)phenyl]butan-2-one;hydrochloride (PubChem CID 159787435) has the molecular formula C22H22ClNO3 and a molecular weight of 383.88 g/mol. Its IUPAC name is (3R)-3-amino-4-[4-(4-phenoxyphenoxy)phenyl]butan-2-one;hydrochloride.

Molecular Properties

Compound Name(3R)-3-amino-4-[4-(4-phenoxyphenoxy)phenyl]butan-2-one;hydrochloride
PubChem CID159787435
Molecular FormulaC22H22ClNO3
Molecular Weight383.88 g/mol
Exact Mass383.13
IUPAC Name(3R)-3-amino-4-[4-(4-phenoxyphenoxy)phenyl]butan-2-one;hydrochloride
SMILESCC(=O)[C@H](N)Cc1ccc(Oc2ccc(Oc3ccccc3)cc2)cc1.Cl
InChIInChI=1S/C22H21NO3.ClH/c1-16(24)22(23)15-17-7-9-19(10-8-17)26-21-13-11-20(12-14-21)25-18-5-3-2-4-6-18;/h2-14,22H,15,23H2,1H3;1H/t22-;/m1./s1
InChIKeyROBIHDHLVOSZAL-VZYDHVRKSA-N
XLogP5.15
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.88
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-amino-4-[4-(4-phenoxyphenoxy)phenyl]butan-2-one
CID 59660716
(3R)-3-amino-4-(4-phenylphenyl)butan-2-one
CID 159098025
(3R)-3-amino-4-(4-methoxyphenyl)butan-2-one;ethane
CID 143607280
3-amino-4-(4-phenylphenyl)butan-2-one;ethane
CID 176709550
(2S)-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid;trihydroiodide
CID 159230328
2-amino-3-[4-(3-fluorophenoxy)phenyl]propanoic acid
CID 146445500
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
4-methyl-5-(4-phenoxyphenyl)pentan-2-one
CID 83938966
2-amino-N-(4-phenoxyphenyl)-3-phenylpropanamide
CID 43841950
(2R)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]propanoic acid
CID 67894139
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
2-amino-3-phenylpropanoic acid;ethane
CID 91596942

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-[4-(4-phenoxyphenoxy)phenyl]butan-2-one;hydrochloride?
The IUPAC name of (3R)-3-amino-4-[4-(4-phenoxyphenoxy)phenyl]butan-2-one;hydrochloride (CID 159787435) is (3R)-3-amino-4-[4-(4-phenoxyphenoxy)phenyl]butan-2-one;hydrochloride.
What is the SMILES notation for (3R)-3-amino-4-[4-(4-phenoxyphenoxy)phenyl]butan-2-one;hydrochloride?
The canonical SMILES for (3R)-3-amino-4-[4-(4-phenoxyphenoxy)phenyl]butan-2-one;hydrochloride is CC(=O)[C@H](N)Cc1ccc(Oc2ccc(Oc3ccccc3)cc2)cc1.Cl.
What is the InChIKey of (3R)-3-amino-4-[4-(4-phenoxyphenoxy)phenyl]butan-2-one;hydrochloride?
The InChIKey is ROBIHDHLVOSZAL-VZYDHVRKSA-N. The full InChI is InChI=1S/C22H21NO3.ClH/c1-16(24)22(23)15-17-7-9-19(10-8-17)26-21-13-11-20(12-14-21)25-18-5-3-2-4-6-18;/h2-14,22H,15,23H2,1H3;1H/t22-;/m1./s1.
What are the key properties of (3R)-3-amino-4-[4-(4-phenoxyphenoxy)phenyl]butan-2-one;hydrochloride?
(3R)-3-amino-4-[4-(4-phenoxyphenoxy)phenyl]butan-2-one;hydrochloride has a molecular weight of 383.88 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-[4-(4-phenoxyphenoxy)phenyl]butan-2-one;hydrochloride is sourced from PubChem (CID 159787435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).