1-(3-hydroxyphenyl)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]propan-1-one;hydrochloride

C18H22ClNO3 — CID 122190812

IUPAC1-(3-hydroxyphenyl)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]propan-1-one;hydrochloride
SMILESC[C@@H](NCCC(=O)c1cccc(O)c1)[C@@H](O)c1ccccc1.Cl
InChIInChI=1S/C18H21NO3.ClH/c1-13(18(22)14-6-3-2-4-7-14)19-11-10-17(21)15-8-5-9-16(20)12-15;/h2-9,12-13,18-20,22H,10-11H2,1H3;1H/t13-,18-;/m1./s1
InChIKeyMXNODEWVNSVLPG-QRGZVCNKSA-N
MW335.83 g/mol
LogP3.10
Rot. Bonds7

About 1-(3-hydroxyphenyl)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]propan-1-one;hydrochloride

1-(3-hydroxyphenyl)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]propan-1-one;hydrochloride (PubChem CID 122190812) has the molecular formula C18H22ClNO3 and a molecular weight of 335.83 g/mol. Its IUPAC name is 1-(3-hydroxyphenyl)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(3-hydroxyphenyl)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]propan-1-one;hydrochloride
PubChem CID122190812
Molecular FormulaC18H22ClNO3
Molecular Weight335.83 g/mol
Exact Mass335.13
IUPAC Name1-(3-hydroxyphenyl)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]propan-1-one;hydrochloride
SMILESC[C@@H](NCCC(=O)c1cccc(O)c1)[C@@H](O)c1ccccc1.Cl
InChIInChI=1S/C18H21NO3.ClH/c1-13(18(22)14-6-3-2-4-7-14)19-11-10-17(21)15-8-5-9-16(20)12-15;/h2-9,12-13,18-20,22H,10-11H2,1H3;1H/t13-,18-;/m1./s1
InChIKeyMXNODEWVNSVLPG-QRGZVCNKSA-N
XLogP3.10
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(3-hydroxyphenyl)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]propan-1-one;hydrochloride with MolForge

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Related Compounds

3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-phenylpropan-1-one
CID 122190791
3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-(3-methoxyphenyl)propan-1-one;hydrochloride
CID 5492951
3-[[(1R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-(3-methoxyphenyl)propan-1-one
CID 6321246
3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 122190796
3-[(1-hydroxy-1-phenylpropan-2-yl)amino]propanoic acid
CID 4299373
1-(3,4-dimethoxyphenyl)-3-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propan-1-one
CID 110174775
3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-(2-methylcyclohexen-1-yl)propan-1-one
CID 110182601
3-(benzylamino)-1-(3-hydroxyphenyl)propan-1-one
CID 53446398
1-naphthalen-2-yl-3-(1-phenylethylamino)propan-1-one
CID 70926564
(1S,2R)-1-phenyl-2-(propylamino)propan-1-ol
CID 14697423
N-[3-[3-[[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]amino]propanoyl]phenyl]-3-methylbut-2-enamide
CID 110179843
3-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol
CID 68746281

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxyphenyl)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]propan-1-one;hydrochloride?
The IUPAC name of 1-(3-hydroxyphenyl)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]propan-1-one;hydrochloride (CID 122190812) is 1-(3-hydroxyphenyl)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]propan-1-one;hydrochloride.
What is the SMILES notation for 1-(3-hydroxyphenyl)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]propan-1-one;hydrochloride?
The canonical SMILES for 1-(3-hydroxyphenyl)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]propan-1-one;hydrochloride is C[C@@H](NCCC(=O)c1cccc(O)c1)[C@@H](O)c1ccccc1.Cl.
What is the InChIKey of 1-(3-hydroxyphenyl)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]propan-1-one;hydrochloride?
The InChIKey is MXNODEWVNSVLPG-QRGZVCNKSA-N. The full InChI is InChI=1S/C18H21NO3.ClH/c1-13(18(22)14-6-3-2-4-7-14)19-11-10-17(21)15-8-5-9-16(20)12-15;/h2-9,12-13,18-20,22H,10-11H2,1H3;1H/t13-,18-;/m1./s1.
What are the key properties of 1-(3-hydroxyphenyl)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]propan-1-one;hydrochloride?
1-(3-hydroxyphenyl)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]propan-1-one;hydrochloride has a molecular weight of 335.83 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxyphenyl)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]propan-1-one;hydrochloride is sourced from PubChem (CID 122190812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).