(1R,2S)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride

C17H21BrClNO3 — CID 171260969

IUPAC(1R,2S)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride
SMILESCOc1cc(Br)c([C@@H](N)[C@@H](O)Cc2ccccc2)cc1OC.Cl
InChIInChI=1S/C17H20BrNO3.ClH/c1-21-15-9-12(13(18)10-16(15)22-2)17(19)14(20)8-11-6-4-3-5-7-11;/h3-7,9-10,14,17,20H,8,19H2,1-2H3;1H/t14-,17+;/m0./s1
InChIKeyWDNQWWRUNSKWSB-SQQLFYIASA-N
MW402.72 g/mol
LogP3.49
Rot. Bonds6

About (1R,2S)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride

(1R,2S)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride (PubChem CID 171260969) has the molecular formula C17H21BrClNO3 and a molecular weight of 402.72 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride
PubChem CID171260969
Molecular FormulaC17H21BrClNO3
Molecular Weight402.72 g/mol
Exact Mass401.04
IUPAC Name(1R,2S)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride
SMILESCOc1cc(Br)c([C@@H](N)[C@@H](O)Cc2ccccc2)cc1OC.Cl
InChIInChI=1S/C17H20BrNO3.ClH/c1-21-15-9-12(13(18)10-16(15)22-2)17(19)14(20)8-11-6-4-3-5-7-11;/h3-7,9-10,14,17,20H,8,19H2,1-2H3;1H/t14-,17+;/m0./s1
InChIKeyWDNQWWRUNSKWSB-SQQLFYIASA-N
XLogP3.49
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.72
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
(1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171266887
2-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-6-methoxyphenol;hydrochloride
CID 171270288
(1R,2S)-1-amino-1-(2,6-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171261422
(1R,2S)-1-amino-1-(2,5-dibromophenyl)-3-phenylpropan-2-ol
CID 171265782
(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
2-amino-1-(2-bromo-4,5-dimethoxyphenyl)-2-phenylethanol
CID 62720028
(1S,2R)-1-amino-1-(4-ethoxy-3-methoxyphenyl)-3-phenylpropan-2-ol
CID 171270282
(1R,2S)-1-amino-1-(2-bromo-5-fluorophenyl)-3-phenylpropan-2-ol
CID 171261843
(1S,2R)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)propan-2-ol
CID 171266626

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride?
The IUPAC name of (1R,2S)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride (CID 171260969) is (1R,2S)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride?
The canonical SMILES for (1R,2S)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride is COc1cc(Br)c([C@@H](N)[C@@H](O)Cc2ccccc2)cc1OC.Cl.
What is the InChIKey of (1R,2S)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride?
The InChIKey is WDNQWWRUNSKWSB-SQQLFYIASA-N. The full InChI is InChI=1S/C17H20BrNO3.ClH/c1-21-15-9-12(13(18)10-16(15)22-2)17(19)14(20)8-11-6-4-3-5-7-11;/h3-7,9-10,14,17,20H,8,19H2,1-2H3;1H/t14-,17+;/m0./s1.
What are the key properties of (1R,2S)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride?
(1R,2S)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride has a molecular weight of 402.72 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride is sourced from PubChem (CID 171260969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).