2-amino-1-(2-bromo-4,5-dimethoxyphenyl)-2-phenylethanol

C16H18BrNO3 — CID 62720028

IUPAC2-amino-1-(2-bromo-4,5-dimethoxyphenyl)-2-phenylethanol
SMILESCOc1cc(Br)c(C(O)C(N)c2ccccc2)cc1OC
InChIInChI=1S/C16H18BrNO3/c1-20-13-8-11(12(17)9-14(13)21-2)16(19)15(18)10-6-4-3-5-7-10/h3-9,15-16,19H,18H2,1-2H3
InChIKeyCRTDJPGKNKNPSN-UHFFFAOYSA-N
MW352.23 g/mol
LogP3.20
Rot. Bonds5

About 2-amino-1-(2-bromo-4,5-dimethoxyphenyl)-2-phenylethanol

2-amino-1-(2-bromo-4,5-dimethoxyphenyl)-2-phenylethanol (PubChem CID 62720028) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is 2-amino-1-(2-bromo-4,5-dimethoxyphenyl)-2-phenylethanol.

Molecular Properties

Compound Name2-amino-1-(2-bromo-4,5-dimethoxyphenyl)-2-phenylethanol
PubChem CID62720028
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name2-amino-1-(2-bromo-4,5-dimethoxyphenyl)-2-phenylethanol
SMILESCOc1cc(Br)c(C(O)C(N)c2ccccc2)cc1OC
InChIInChI=1S/C16H18BrNO3/c1-20-13-8-11(12(17)9-14(13)21-2)16(19)15(18)10-6-4-3-5-7-10/h3-9,15-16,19H,18H2,1-2H3
InChIKeyCRTDJPGKNKNPSN-UHFFFAOYSA-N
XLogP3.20
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171260969
(1S,2R)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)propan-2-ol
CID 171266626
2-amino-1-(2-bromo-4,5-dimethoxyphenyl)butane-1,4-diol
CID 83943810
methyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 171865302
1-(2-bromo-4,5-dimethoxyphenyl)ethanol
CID 12605921
N-[(2-bromo-4,5-dimethoxyphenyl)-phenylmethyl]ethanamine
CID 43491687
(1R,2S)-2-(15N)azanyl-1,2-diphenylethanol
CID 11745978
(1S,2R)-2-amino-1,2-diphenylethanol
CID 719822
(2S)-2-amino-2-(2-bromo-4,5-dimethoxyphenyl)ethanol;hydrochloride
CID 171198902
1-bromo-2-[chloro-(2-methoxyphenyl)methyl]-4,5-dimethoxybenzene
CID 61084783
2-amino-1-(4-bromo-2,5-dimethoxyphenyl)propan-1-ol
CID 58644855
(1R,2S)-2-amino-2-(2-bromo-4,5-dimethoxyphenyl)-1-cyclobutylethanol;hydrochloride
CID 171266633

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2-bromo-4,5-dimethoxyphenyl)-2-phenylethanol?
The IUPAC name of 2-amino-1-(2-bromo-4,5-dimethoxyphenyl)-2-phenylethanol (CID 62720028) is 2-amino-1-(2-bromo-4,5-dimethoxyphenyl)-2-phenylethanol.
What is the SMILES notation for 2-amino-1-(2-bromo-4,5-dimethoxyphenyl)-2-phenylethanol?
The canonical SMILES for 2-amino-1-(2-bromo-4,5-dimethoxyphenyl)-2-phenylethanol is COc1cc(Br)c(C(O)C(N)c2ccccc2)cc1OC.
What is the InChIKey of 2-amino-1-(2-bromo-4,5-dimethoxyphenyl)-2-phenylethanol?
The InChIKey is CRTDJPGKNKNPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3/c1-20-13-8-11(12(17)9-14(13)21-2)16(19)15(18)10-6-4-3-5-7-10/h3-9,15-16,19H,18H2,1-2H3.
What are the key properties of 2-amino-1-(2-bromo-4,5-dimethoxyphenyl)-2-phenylethanol?
2-amino-1-(2-bromo-4,5-dimethoxyphenyl)-2-phenylethanol has a molecular weight of 352.23 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2-bromo-4,5-dimethoxyphenyl)-2-phenylethanol is sourced from PubChem (CID 62720028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).