2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-3,5-dimethoxyphenol

C17H21NO4 — CID 171263112

IUPAC2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-3,5-dimethoxyphenol
SMILESCOc1cc(O)c([C@@H](N)[C@@H](O)Cc2ccccc2)c(OC)c1
InChIInChI=1S/C17H21NO4/c1-21-12-9-13(19)16(15(10-12)22-2)17(18)14(20)8-11-6-4-3-5-7-11/h3-7,9-10,14,17,19-20H,8,18H2,1-2H3/t14-,17-/m0/s1
InChIKeySPHXDLCMVHRYGG-YOEHRIQHSA-N
MW303.36 g/mol
LogP2.01
Rot. Bonds6

About 2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-3,5-dimethoxyphenol

2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-3,5-dimethoxyphenol (PubChem CID 171263112) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-3,5-dimethoxyphenol.

Molecular Properties

Compound Name2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-3,5-dimethoxyphenol
PubChem CID171263112
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-3,5-dimethoxyphenol
SMILESCOc1cc(O)c([C@@H](N)[C@@H](O)Cc2ccccc2)c(OC)c1
InChIInChI=1S/C17H21NO4/c1-21-12-9-13(19)16(15(10-12)22-2)17(18)14(20)8-11-6-4-3-5-7-11/h3-7,9-10,14,17,19-20H,8,18H2,1-2H3/t14-,17-/m0/s1
InChIKeySPHXDLCMVHRYGG-YOEHRIQHSA-N
XLogP2.01
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(1S,2R)-1-amino-3-phenyl-1-(2,4,6-trimethoxyphenyl)propan-2-ol;hydrochloride
CID 171267050
4-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171263085
(1R,2S)-1-amino-1-(2,6-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171261422
(1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171266887
(1S,2R)-1-amino-1-(4-methoxyphenyl)-3-phenylpropan-2-ol
CID 171267031
2-[(1R)-1-amino-2,2-difluoroethyl]-3,5-dimethoxyphenol;hydrochloride
CID 171242035
(2R,3S)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylpropane-1,2-diol
CID 23628905
2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-3,5-dimethoxyphenol
CID 171268775
2-[(1R,2R)-2-hydroxy-3-methoxy-1-phenylpropyl]-3,5-dimethoxyphenol
CID 23628742
2-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-6-methoxyphenol;hydrochloride
CID 171270288
2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-4-bromo-6-methoxyphenol
CID 171264841
2-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-3,5-dimethoxyphenol;hydrochloride
CID 171263091

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-3,5-dimethoxyphenol?
The IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-3,5-dimethoxyphenol (CID 171263112) is 2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-3,5-dimethoxyphenol.
What is the SMILES notation for 2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-3,5-dimethoxyphenol?
The canonical SMILES for 2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-3,5-dimethoxyphenol is COc1cc(O)c([C@@H](N)[C@@H](O)Cc2ccccc2)c(OC)c1.
What is the InChIKey of 2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-3,5-dimethoxyphenol?
The InChIKey is SPHXDLCMVHRYGG-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H21NO4/c1-21-12-9-13(19)16(15(10-12)22-2)17(18)14(20)8-11-6-4-3-5-7-11/h3-7,9-10,14,17,19-20H,8,18H2,1-2H3/t14-,17-/m0/s1.
What are the key properties of 2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-3,5-dimethoxyphenol?
2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-3,5-dimethoxyphenol has a molecular weight of 303.36 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-3,5-dimethoxyphenol is sourced from PubChem (CID 171263112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).