(1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride

C17H22ClNO3 — CID 171266887

IUPAC(1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride
SMILESCOc1ccc(OC)c([C@H](N)[C@H](O)Cc2ccccc2)c1.Cl
InChIInChI=1S/C17H21NO3.ClH/c1-20-13-8-9-16(21-2)14(11-13)17(18)15(19)10-12-6-4-3-5-7-12;/h3-9,11,15,17,19H,10,18H2,1-2H3;1H/t15-,17+;/m1./s1
InChIKeySSQDCLQEFNBJFE-KALLACGZSA-N
MW323.82 g/mol
LogP2.73
Rot. Bonds6

About (1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride

(1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride (PubChem CID 171266887) has the molecular formula C17H22ClNO3 and a molecular weight of 323.82 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride
PubChem CID171266887
Molecular FormulaC17H22ClNO3
Molecular Weight323.82 g/mol
Exact Mass323.13
IUPAC Name(1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride
SMILESCOc1ccc(OC)c([C@H](N)[C@H](O)Cc2ccccc2)c1.Cl
InChIInChI=1S/C17H21NO3.ClH/c1-20-13-8-9-16(21-2)14(11-13)17(18)15(19)10-12-6-4-3-5-7-12;/h3-9,11,15,17,19H,10,18H2,1-2H3;1H/t15-,17+;/m1./s1
InChIKeySSQDCLQEFNBJFE-KALLACGZSA-N
XLogP2.73
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S)-1-amino-1-(2,5-dimethoxyphenyl)butan-2-ol
CID 96603983
(1S,2R)-1-amino-3-phenyl-1-(2,4,6-trimethoxyphenyl)propan-2-ol;hydrochloride
CID 171267050
2-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-6-methoxyphenol;hydrochloride
CID 171270288
(1R,2S)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171260969
(1R,2S)-1-amino-1-(6-methoxynaphthalen-2-yl)-3-phenylpropan-2-ol;hydrochloride
CID 171261088
(1S,2R)-1-amino-1-(4-methoxyphenyl)-3-phenylpropan-2-ol
CID 171267031
(1R,2S)-1-amino-1-(2,6-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171261422
4-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171263085
2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-3,5-dimethoxyphenol
CID 171263112
(1S,2R)-1-amino-1-(4-ethoxy-3-methoxyphenyl)-3-phenylpropan-2-ol
CID 171270282
2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-4-bromo-6-methoxyphenol
CID 171264841
(1R,2S)-1-amino-1-(4,5-dimethoxy-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171265053

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride (CID 171266887) is (1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride is COc1ccc(OC)c([C@H](N)[C@H](O)Cc2ccccc2)c1.Cl.
What is the InChIKey of (1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride?
The InChIKey is SSQDCLQEFNBJFE-KALLACGZSA-N. The full InChI is InChI=1S/C17H21NO3.ClH/c1-20-13-8-9-16(21-2)14(11-13)17(18)15(19)10-12-6-4-3-5-7-12;/h3-9,11,15,17,19H,10,18H2,1-2H3;1H/t15-,17+;/m1./s1.
What are the key properties of (1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride?
(1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride has a molecular weight of 323.82 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride is sourced from PubChem (CID 171266887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).