(1R,2S)-1-amino-1-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-2-ol

C13H20BrNO3 — CID 171265464

IUPAC(1R,2S)-1-amino-1-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-2-ol
SMILESCOc1cc([C@@H](N)[C@@H](O)C(C)C)c(OC)cc1Br
InChIInChI=1S/C13H20BrNO3/c1-7(2)13(16)12(15)8-5-11(18-4)9(14)6-10(8)17-3/h5-7,12-13,16H,15H2,1-4H3/t12-,13+/m1/s1
InChIKeyPQUBYEFSMAODNW-OLZOCXBDSA-N
MW318.21 g/mol
LogP2.48
Rot. Bonds5

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

(1R,2S)-1-amino-1-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-2-ol (PubChem CID 171265464) has the molecular formula C13H20BrNO3 and a molecular weight of 318.21 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-2-ol
PubChem CID171265464
Molecular FormulaC13H20BrNO3
Molecular Weight318.21 g/mol
Exact Mass317.06
IUPAC Name(1R,2S)-1-amino-1-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-2-ol
SMILESCOc1cc([C@@H](N)[C@@H](O)C(C)C)c(OC)cc1Br
InChIInChI=1S/C13H20BrNO3/c1-7(2)13(16)12(15)8-5-11(18-4)9(14)6-10(8)17-3/h5-7,12-13,16H,15H2,1-4H3/t12-,13+/m1/s1
InChIKeyPQUBYEFSMAODNW-OLZOCXBDSA-N
XLogP2.48
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(4-bromo-2,5-dimethoxyphenyl)propan-1-ol
CID 58644855
(1S,2R)-1-amino-1-(4-bromo-2,5-dimethoxyphenyl)pentan-2-ol;hydrochloride
CID 171271146
(1R,2S)-1-amino-1-(4-bromo-2,5-dimethoxyphenyl)pentan-2-ol;hydrochloride
CID 171265473
1-bromo-4-[1-(4-bromo-2,5-dimethoxyphenyl)-2-methylpropyl]-2,5-dimethoxybenzene
CID 71326987
(1S,2R)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)propan-2-ol
CID 171266626
4-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-3-methoxyphenol
CID 171261323
(1R,2S)-1-amino-1-(2,5-dimethoxyphenyl)-3-methylbutan-2-ol
CID 171160952
(1S,2R)-1-amino-1-(2,4-dimethoxyphenyl)-3-methylbutan-2-ol
CID 96592127
(1S,2S)-1-(4-bromo-2,5-dimethoxyphenyl)-1-methoxypropan-2-amine;hydrochloride
CID 10042912
2-(1-aminoethyl)-5-bromo-4-methoxyphenol
CID 84705553
(1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171214707
(3R)-3-amino-3-(4-bromo-2,5-dimethoxyphenyl)-2,2-difluoropropan-1-ol
CID 171244525

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-2-ol?
The IUPAC name of (1R,2S)-1-amino-1-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-2-ol (CID 171265464) is (1R,2S)-1-amino-1-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-1-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-1-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-2-ol is COc1cc([C@@H](N)[C@@H](O)C(C)C)c(OC)cc1Br.
What is the InChIKey of (1R,2S)-1-amino-1-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-2-ol?
The InChIKey is PQUBYEFSMAODNW-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H20BrNO3/c1-7(2)13(16)12(15)8-5-11(18-4)9(14)6-10(8)17-3/h5-7,12-13,16H,15H2,1-4H3/t12-,13+/m1/s1.
What are the key properties of (1R,2S)-1-amino-1-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-2-ol?
(1R,2S)-1-amino-1-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-2-ol has a molecular weight of 318.21 g/mol, XLogP of 2.48, 5 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-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-2-ol is sourced from PubChem (CID 171265464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).