4-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-3,5-dimethoxyphenol;hydrochloride

C17H22ClNO4 — CID 171263085

IUPAC4-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-3,5-dimethoxyphenol;hydrochloride
SMILESCOc1cc(O)cc(OC)c1[C@@H](N)[C@@H](O)Cc1ccccc1.Cl
InChIInChI=1S/C17H21NO4.ClH/c1-21-14-9-12(19)10-15(22-2)16(14)17(18)13(20)8-11-6-4-3-5-7-11;/h3-7,9-10,13,17,19-20H,8,18H2,1-2H3;1H/t13-,17-;/m0./s1
InChIKeySEMVKWDVSAFGNT-KYLFUZKPSA-N
MW339.82 g/mol
LogP2.43
Rot. Bonds6

About 4-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-3,5-dimethoxyphenol;hydrochloride

4-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-3,5-dimethoxyphenol;hydrochloride (PubChem CID 171263085) has the molecular formula C17H22ClNO4 and a molecular weight of 339.82 g/mol. Its IUPAC name is 4-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-3,5-dimethoxyphenol;hydrochloride.

Molecular Properties

Compound Name4-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-3,5-dimethoxyphenol;hydrochloride
PubChem CID171263085
Molecular FormulaC17H22ClNO4
Molecular Weight339.82 g/mol
Exact Mass339.12
IUPAC Name4-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-3,5-dimethoxyphenol;hydrochloride
SMILESCOc1cc(O)cc(OC)c1[C@@H](N)[C@@H](O)Cc1ccccc1.Cl
InChIInChI=1S/C17H21NO4.ClH/c1-21-14-9-12(19)10-15(22-2)16(14)17(18)13(20)8-11-6-4-3-5-7-11;/h3-7,9-10,13,17,19-20H,8,18H2,1-2H3;1H/t13-,17-;/m0./s1
InChIKeySEMVKWDVSAFGNT-KYLFUZKPSA-N
XLogP2.43
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2R)-1-amino-3-phenyl-1-(2,4,6-trimethoxyphenyl)propan-2-ol;hydrochloride
CID 171267050
(1R,2S)-1-amino-1-(2,6-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171261422
2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-3,5-dimethoxyphenol
CID 171263112
4-[(1S,2R)-1-amino-2-hydroxybutyl]-3,5-dimethoxyphenol
CID 171268735
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
(1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171266887
4-[(1R,2S)-1-amino-2-hydroxyhexyl]-3,5-dimethoxyphenol;hydrochloride
CID 171263081
4-[(1R,2S)-1-amino-2-hydroxypentyl]-3,5-dimethoxyphenol
CID 171263078
2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-4-bromo-6-methoxyphenol
CID 171264841
(1R,2S)-1-amino-3-phenyl-1-(2,3,5,6-tetrafluorophenyl)propan-2-ol;hydrochloride
CID 171264227
4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3,5-dimethoxyphenol;hydrochloride
CID 171268752

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-3,5-dimethoxyphenol;hydrochloride?
The IUPAC name of 4-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-3,5-dimethoxyphenol;hydrochloride (CID 171263085) is 4-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-3,5-dimethoxyphenol;hydrochloride.
What is the SMILES notation for 4-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-3,5-dimethoxyphenol;hydrochloride?
The canonical SMILES for 4-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-3,5-dimethoxyphenol;hydrochloride is COc1cc(O)cc(OC)c1[C@@H](N)[C@@H](O)Cc1ccccc1.Cl.
What is the InChIKey of 4-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-3,5-dimethoxyphenol;hydrochloride?
The InChIKey is SEMVKWDVSAFGNT-KYLFUZKPSA-N. The full InChI is InChI=1S/C17H21NO4.ClH/c1-21-14-9-12(19)10-15(22-2)16(14)17(18)13(20)8-11-6-4-3-5-7-11;/h3-7,9-10,13,17,19-20H,8,18H2,1-2H3;1H/t13-,17-;/m0./s1.
What are the key properties of 4-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-3,5-dimethoxyphenol;hydrochloride?
4-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-3,5-dimethoxyphenol;hydrochloride has a molecular weight of 339.82 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-3,5-dimethoxyphenol;hydrochloride is sourced from PubChem (CID 171263085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).