1-(2-bromo-4,5-dimethoxyphenyl)-2-(propan-2-ylamino)ethanol

C13H20BrNO3 — CID 62773924

IUPAC1-(2-bromo-4,5-dimethoxyphenyl)-2-(propan-2-ylamino)ethanol
SMILESCOc1cc(Br)c(C(O)CNC(C)C)cc1OC
InChIInChI=1S/C13H20BrNO3/c1-8(2)15-7-11(16)9-5-12(17-3)13(18-4)6-10(9)14/h5-6,8,11,15-16H,7H2,1-4H3
InChIKeyNXWDKFQWFNVAOM-UHFFFAOYSA-N
MW318.21 g/mol
LogP2.50
Rot. Bonds6

About 1-(2-bromo-4,5-dimethoxyphenyl)-2-(propan-2-ylamino)ethanol

1-(2-bromo-4,5-dimethoxyphenyl)-2-(propan-2-ylamino)ethanol (PubChem CID 62773924) has the molecular formula C13H20BrNO3 and a molecular weight of 318.21 g/mol. Its IUPAC name is 1-(2-bromo-4,5-dimethoxyphenyl)-2-(propan-2-ylamino)ethanol.

Molecular Properties

Compound Name1-(2-bromo-4,5-dimethoxyphenyl)-2-(propan-2-ylamino)ethanol
PubChem CID62773924
Molecular FormulaC13H20BrNO3
Molecular Weight318.21 g/mol
Exact Mass317.06
IUPAC Name1-(2-bromo-4,5-dimethoxyphenyl)-2-(propan-2-ylamino)ethanol
SMILESCOc1cc(Br)c(C(O)CNC(C)C)cc1OC
InChIInChI=1S/C13H20BrNO3/c1-8(2)15-7-11(16)9-5-12(17-3)13(18-4)6-10(9)14/h5-6,8,11,15-16H,7H2,1-4H3
InChIKeyNXWDKFQWFNVAOM-UHFFFAOYSA-N
XLogP2.50
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)-2-(propan-2-ylamino)ethanol?
The IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)-2-(propan-2-ylamino)ethanol (CID 62773924) is 1-(2-bromo-4,5-dimethoxyphenyl)-2-(propan-2-ylamino)ethanol.
What is the SMILES notation for 1-(2-bromo-4,5-dimethoxyphenyl)-2-(propan-2-ylamino)ethanol?
The canonical SMILES for 1-(2-bromo-4,5-dimethoxyphenyl)-2-(propan-2-ylamino)ethanol is COc1cc(Br)c(C(O)CNC(C)C)cc1OC.
What is the InChIKey of 1-(2-bromo-4,5-dimethoxyphenyl)-2-(propan-2-ylamino)ethanol?
The InChIKey is NXWDKFQWFNVAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO3/c1-8(2)15-7-11(16)9-5-12(17-3)13(18-4)6-10(9)14/h5-6,8,11,15-16H,7H2,1-4H3.
What are the key properties of 1-(2-bromo-4,5-dimethoxyphenyl)-2-(propan-2-ylamino)ethanol?
1-(2-bromo-4,5-dimethoxyphenyl)-2-(propan-2-ylamino)ethanol has a molecular weight of 318.21 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,5-dimethoxyphenyl)-2-(propan-2-ylamino)ethanol is sourced from PubChem (CID 62773924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).