(1R,2S)-2-amino-2-(2-bromo-4,5-dimethoxyphenyl)-1-cyclobutylethanol;hydrochloride

C14H21BrClNO3 — CID 171266633

IUPAC(1R,2S)-2-amino-2-(2-bromo-4,5-dimethoxyphenyl)-1-cyclobutylethanol;hydrochloride
SMILESCOc1cc(Br)c([C@H](N)[C@H](O)C2CCC2)cc1OC.Cl
InChIInChI=1S/C14H20BrNO3.ClH/c1-18-11-6-9(10(15)7-12(11)19-2)13(16)14(17)8-4-3-5-8;/h6-8,13-14,17H,3-5,16H2,1-2H3;1H/t13-,14+;/m0./s1
InChIKeyIQLUZVMSGQFMHY-LMRHVHIWSA-N
MW366.68 g/mol
LogP3.05
Rot. Bonds5

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

(1R,2S)-2-amino-2-(2-bromo-4,5-dimethoxyphenyl)-1-cyclobutylethanol;hydrochloride (PubChem CID 171266633) has the molecular formula C14H21BrClNO3 and a molecular weight of 366.68 g/mol. Its IUPAC name is (1R,2S)-2-amino-2-(2-bromo-4,5-dimethoxyphenyl)-1-cyclobutylethanol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-2-amino-2-(2-bromo-4,5-dimethoxyphenyl)-1-cyclobutylethanol;hydrochloride
PubChem CID171266633
Molecular FormulaC14H21BrClNO3
Molecular Weight366.68 g/mol
Exact Mass365.04
IUPAC Name(1R,2S)-2-amino-2-(2-bromo-4,5-dimethoxyphenyl)-1-cyclobutylethanol;hydrochloride
SMILESCOc1cc(Br)c([C@H](N)[C@H](O)C2CCC2)cc1OC.Cl
InChIInChI=1S/C14H20BrNO3.ClH/c1-18-11-6-9(10(15)7-12(11)19-2)13(16)14(17)8-4-3-5-8;/h6-8,13-14,17H,3-5,16H2,1-2H3;1H/t13-,14+;/m0./s1
InChIKeyIQLUZVMSGQFMHY-LMRHVHIWSA-N
XLogP3.05
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.68
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-2,3-dibromo-6-methoxyphenol
CID 171265815
(2-bromo-4,5-dimethoxyphenyl)-cyclopropylmethanol
CID 61087765
(2-bromo-4,5-dimethoxyphenyl)-cyclohexylmethanamine
CID 43118233
2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4-bromo-6-methoxyphenol;hydrochloride
CID 171264824
(1S,2R)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)propan-2-ol
CID 171266626
2-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-bromo-6-methoxyphenol;hydrochloride
CID 171264826
(1R,2S)-2-amino-2-(4-bromo-3,5-dimethoxyphenyl)-1-cyclopentylethanol;hydrochloride
CID 171267436
(1S,2R)-2-amino-1-cyclobutyl-2-(2,4-dimethoxyphenyl)ethanol
CID 171161039
(1R,2S)-2-amino-1-cyclobutyl-2-(2,5-dimethoxyphenyl)ethanol
CID 171162371
(4-bromo-2,5-dimethoxyphenyl)-cyclohexylmethanol
CID 105056972
(1S,2R)-2-amino-1-cyclobutyl-2-(4-fluoro-2-methoxyphenyl)ethanol
CID 171264528
(1R,2S)-2-amino-2-(4-bromo-3,5-dimethoxyphenyl)-1-cyclohexylethanol
CID 171267437

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-amino-2-(2-bromo-4,5-dimethoxyphenyl)-1-cyclobutylethanol;hydrochloride?
The IUPAC name of (1R,2S)-2-amino-2-(2-bromo-4,5-dimethoxyphenyl)-1-cyclobutylethanol;hydrochloride (CID 171266633) is (1R,2S)-2-amino-2-(2-bromo-4,5-dimethoxyphenyl)-1-cyclobutylethanol;hydrochloride.
What is the SMILES notation for (1R,2S)-2-amino-2-(2-bromo-4,5-dimethoxyphenyl)-1-cyclobutylethanol;hydrochloride?
The canonical SMILES for (1R,2S)-2-amino-2-(2-bromo-4,5-dimethoxyphenyl)-1-cyclobutylethanol;hydrochloride is COc1cc(Br)c([C@H](N)[C@H](O)C2CCC2)cc1OC.Cl.
What is the InChIKey of (1R,2S)-2-amino-2-(2-bromo-4,5-dimethoxyphenyl)-1-cyclobutylethanol;hydrochloride?
The InChIKey is IQLUZVMSGQFMHY-LMRHVHIWSA-N. The full InChI is InChI=1S/C14H20BrNO3.ClH/c1-18-11-6-9(10(15)7-12(11)19-2)13(16)14(17)8-4-3-5-8;/h6-8,13-14,17H,3-5,16H2,1-2H3;1H/t13-,14+;/m0./s1.
What are the key properties of (1R,2S)-2-amino-2-(2-bromo-4,5-dimethoxyphenyl)-1-cyclobutylethanol;hydrochloride?
(1R,2S)-2-amino-2-(2-bromo-4,5-dimethoxyphenyl)-1-cyclobutylethanol;hydrochloride has a molecular weight of 366.68 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-amino-2-(2-bromo-4,5-dimethoxyphenyl)-1-cyclobutylethanol;hydrochloride is sourced from PubChem (CID 171266633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).