(2S)-2-amino-2-(2-bromo-4,5-dimethoxyphenyl)ethanol;hydrochloride

C10H15BrClNO3 — CID 171198902

IUPAC(2S)-2-amino-2-(2-bromo-4,5-dimethoxyphenyl)ethanol;hydrochloride
SMILESCOc1cc(Br)c([C@H](N)CO)cc1OC.Cl
InChIInChI=1S/C10H14BrNO3.ClH/c1-14-9-3-6(8(12)5-13)7(11)4-10(9)15-2;/h3-4,8,13H,5,12H2,1-2H3;1H/t8-;/m1./s1
InChIKeyBJQBNQIVFXUIBC-DDWIOCJRSA-N
MW312.59 g/mol
LogP1.88
Rot. Bonds4

About (2S)-2-amino-2-(2-bromo-4,5-dimethoxyphenyl)ethanol;hydrochloride

(2S)-2-amino-2-(2-bromo-4,5-dimethoxyphenyl)ethanol;hydrochloride (PubChem CID 171198902) has the molecular formula C10H15BrClNO3 and a molecular weight of 312.59 g/mol. Its IUPAC name is (2S)-2-amino-2-(2-bromo-4,5-dimethoxyphenyl)ethanol;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-2-(2-bromo-4,5-dimethoxyphenyl)ethanol;hydrochloride
PubChem CID171198902
Molecular FormulaC10H15BrClNO3
Molecular Weight312.59 g/mol
Exact Mass310.99
IUPAC Name(2S)-2-amino-2-(2-bromo-4,5-dimethoxyphenyl)ethanol;hydrochloride
SMILESCOc1cc(Br)c([C@H](N)CO)cc1OC.Cl
InChIInChI=1S/C10H14BrNO3.ClH/c1-14-9-3-6(8(12)5-13)7(11)4-10(9)15-2;/h3-4,8,13H,5,12H2,1-2H3;1H/t8-;/m1./s1
InChIKeyBJQBNQIVFXUIBC-DDWIOCJRSA-N
XLogP1.88
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.59
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-2-(2,4,5-trimethoxyphenyl)ethanol
CID 42579772
(2S)-2-amino-2-(5-bromo-2,4-dimethoxyphenyl)ethanol
CID 66516031
(1R)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171198881
3-amino-3-(2-bromo-4,5-dimethoxyphenyl)propanamide
CID 54935342
(2R)-2-amino-2-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]ethanol
CID 66515094
methyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)propanoate
CID 61149652
2-amino-2-(5-bromo-2-fluoro-4-methoxyphenyl)ethanol
CID 84711161
2-amino-2-(2,4,5-trimethoxyphenyl)ethanol;oxalic acid
CID 17389866
(4R)-4-amino-4-(4-bromo-2,5-dimethoxyphenyl)butan-1-ol;hydrochloride
CID 171214742
(2S)-2-amino-2-(4-bromo-2-methoxyphenyl)ethanol
CID 66515456
(2R)-2-amino-2-(5-bromo-2-methoxyphenyl)ethanol
CID 66515416
(2R)-2-amino-2-(4-bromo-2-methoxyphenyl)ethanol
CID 66515457

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(2-bromo-4,5-dimethoxyphenyl)ethanol;hydrochloride?
The IUPAC name of (2S)-2-amino-2-(2-bromo-4,5-dimethoxyphenyl)ethanol;hydrochloride (CID 171198902) is (2S)-2-amino-2-(2-bromo-4,5-dimethoxyphenyl)ethanol;hydrochloride.
What is the SMILES notation for (2S)-2-amino-2-(2-bromo-4,5-dimethoxyphenyl)ethanol;hydrochloride?
The canonical SMILES for (2S)-2-amino-2-(2-bromo-4,5-dimethoxyphenyl)ethanol;hydrochloride is COc1cc(Br)c([C@H](N)CO)cc1OC.Cl.
What is the InChIKey of (2S)-2-amino-2-(2-bromo-4,5-dimethoxyphenyl)ethanol;hydrochloride?
The InChIKey is BJQBNQIVFXUIBC-DDWIOCJRSA-N. The full InChI is InChI=1S/C10H14BrNO3.ClH/c1-14-9-3-6(8(12)5-13)7(11)4-10(9)15-2;/h3-4,8,13H,5,12H2,1-2H3;1H/t8-;/m1./s1.
What are the key properties of (2S)-2-amino-2-(2-bromo-4,5-dimethoxyphenyl)ethanol;hydrochloride?
(2S)-2-amino-2-(2-bromo-4,5-dimethoxyphenyl)ethanol;hydrochloride has a molecular weight of 312.59 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(2-bromo-4,5-dimethoxyphenyl)ethanol;hydrochloride is sourced from PubChem (CID 171198902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).