2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-4-bromo-6-methoxyphenol

C16H18BrNO3 — CID 171264841

IUPAC2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-4-bromo-6-methoxyphenol
SMILESCOc1cc(Br)cc([C@@H](N)[C@@H](O)Cc2ccccc2)c1O
InChIInChI=1S/C16H18BrNO3/c1-21-14-9-11(17)8-12(16(14)20)15(18)13(19)7-10-5-3-2-4-6-10/h2-6,8-9,13,15,19-20H,7,18H2,1H3/t13-,15+/m0/s1
InChIKeyVKGNBIAUTBRVPA-DZGCQCFKSA-N
MW352.23 g/mol
LogP2.77
Rot. Bonds5

About 2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-4-bromo-6-methoxyphenol

2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-4-bromo-6-methoxyphenol (PubChem CID 171264841) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is 2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-4-bromo-6-methoxyphenol.

Molecular Properties

Compound Name2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-4-bromo-6-methoxyphenol
PubChem CID171264841
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-4-bromo-6-methoxyphenol
SMILESCOc1cc(Br)cc([C@@H](N)[C@@H](O)Cc2ccccc2)c1O
InChIInChI=1S/C16H18BrNO3/c1-21-14-9-11(17)8-12(16(14)20)15(18)13(19)7-10-5-3-2-4-6-10/h2-6,8-9,13,15,19-20H,7,18H2,1H3/t13-,15+/m0/s1
InChIKeyVKGNBIAUTBRVPA-DZGCQCFKSA-N
XLogP2.77
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-bromo-6-methoxyphenol
CID 131422660
(1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3-phenylpropan-2-ol
CID 171262949
(1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171266887
(1R,2S)-1-amino-1-(2,5-dibromophenyl)-3-phenylpropan-2-ol
CID 171265782
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-3-phenyl-1-(2,4,6-trimethoxyphenyl)propan-2-ol;hydrochloride
CID 171267050
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]phenol
CID 171261356

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-4-bromo-6-methoxyphenol?
The IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-4-bromo-6-methoxyphenol (CID 171264841) is 2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-4-bromo-6-methoxyphenol.
What is the SMILES notation for 2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-4-bromo-6-methoxyphenol?
The canonical SMILES for 2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-4-bromo-6-methoxyphenol is COc1cc(Br)cc([C@@H](N)[C@@H](O)Cc2ccccc2)c1O.
What is the InChIKey of 2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-4-bromo-6-methoxyphenol?
The InChIKey is VKGNBIAUTBRVPA-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H18BrNO3/c1-21-14-9-11(17)8-12(16(14)20)15(18)13(19)7-10-5-3-2-4-6-10/h2-6,8-9,13,15,19-20H,7,18H2,1H3/t13-,15+/m0/s1.
What are the key properties of 2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-4-bromo-6-methoxyphenol?
2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-4-bromo-6-methoxyphenol has a molecular weight of 352.23 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-4-bromo-6-methoxyphenol is sourced from PubChem (CID 171264841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).