(1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3-phenylpropan-2-ol

C17H20BrNO2 — CID 171262949

IUPAC(1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3-phenylpropan-2-ol
SMILESCCOc1ccc(Br)cc1[C@@H](N)[C@@H](O)Cc1ccccc1
InChIInChI=1S/C17H20BrNO2/c1-2-21-16-9-8-13(18)11-14(16)17(19)15(20)10-12-6-4-3-5-7-12/h3-9,11,15,17,20H,2,10,19H2,1H3/t15-,17+/m0/s1
InChIKeyVTVPLVWEWWXXRS-DOTOQJQBSA-N
MW350.26 g/mol
LogP3.45
Rot. Bonds6

About (1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3-phenylpropan-2-ol

(1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3-phenylpropan-2-ol (PubChem CID 171262949) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3-phenylpropan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3-phenylpropan-2-ol
PubChem CID171262949
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC Name(1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3-phenylpropan-2-ol
SMILESCCOc1ccc(Br)cc1[C@@H](N)[C@@H](O)Cc1ccccc1
InChIInChI=1S/C17H20BrNO2/c1-2-21-16-9-8-13(18)11-14(16)17(19)15(20)10-12-6-4-3-5-7-12/h3-9,11,15,17,20H,2,10,19H2,1H3/t15-,17+/m0/s1
InChIKeyVTVPLVWEWWXXRS-DOTOQJQBSA-N
XLogP3.45
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S)-1-amino-1-(2,5-dibromophenyl)-3-phenylpropan-2-ol
CID 171265782
4-bromo-2-(1-bromo-2-phenylethyl)-1-ethoxybenzene
CID 63443048
1-(5-bromo-2-ethoxyphenyl)-2-methylpropan-1-amine
CID 43243937
2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-4-bromo-6-methoxyphenol
CID 171264841
(1S,2R)-1-amino-1-(4-ethoxy-3-methoxyphenyl)-3-phenylpropan-2-ol
CID 171270282
(1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3-methylpentan-2-ol;hydrochloride
CID 171262942
4-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-2-bromo-6-ethoxyphenol;hydrochloride
CID 171268979
1-(5-bromo-2-ethoxyphenyl)propan-1-amine
CID 43243938
(2R)-2-amino-2-(5-bromo-2-ethoxyphenyl)ethanol
CID 66515336
(1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171262938
(1S)-1-(5-bromo-2-ethoxyphenyl)propan-1-amine;hydrochloride
CID 171226068
1-(5-bromo-2-ethoxyphenyl)-2-(3-chlorophenyl)ethanamine
CID 63507981

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3-phenylpropan-2-ol?
The IUPAC name of (1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3-phenylpropan-2-ol (CID 171262949) is (1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3-phenylpropan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3-phenylpropan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3-phenylpropan-2-ol is CCOc1ccc(Br)cc1[C@@H](N)[C@@H](O)Cc1ccccc1.
What is the InChIKey of (1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3-phenylpropan-2-ol?
The InChIKey is VTVPLVWEWWXXRS-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H20BrNO2/c1-2-21-16-9-8-13(18)11-14(16)17(19)15(20)10-12-6-4-3-5-7-12/h3-9,11,15,17,20H,2,10,19H2,1H3/t15-,17+/m0/s1.
What are the key properties of (1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3-phenylpropan-2-ol?
(1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3-phenylpropan-2-ol has a molecular weight of 350.26 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3-phenylpropan-2-ol is sourced from PubChem (CID 171262949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).