4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3-chloro-2-methoxyphenol

C13H20ClNO3 — CID 97170295

IUPAC4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3-chloro-2-methoxyphenol
SMILESCOc1c(O)ccc([C@@H](O)CNC(C)(C)C)c1Cl
InChIInChI=1S/C13H20ClNO3/c1-13(2,3)15-7-10(17)8-5-6-9(16)12(18-4)11(8)14/h5-6,10,15-17H,7H2,1-4H3/t10-/m0/s1
InChIKeyGVQGQLZSAFQSJE-JTQLQIEISA-N
MW273.76 g/mol
LogP2.48
Rot. Bonds4

About 4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3-chloro-2-methoxyphenol

4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3-chloro-2-methoxyphenol (PubChem CID 97170295) has the molecular formula C13H20ClNO3 and a molecular weight of 273.76 g/mol. Its IUPAC name is 4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3-chloro-2-methoxyphenol.

Molecular Properties

Compound Name4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3-chloro-2-methoxyphenol
PubChem CID97170295
Molecular FormulaC13H20ClNO3
Molecular Weight273.76 g/mol
Exact Mass273.11
IUPAC Name4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3-chloro-2-methoxyphenol
SMILESCOc1c(O)ccc([C@@H](O)CNC(C)(C)C)c1Cl
InChIInChI=1S/C13H20ClNO3/c1-13(2,3)15-7-10(17)8-5-6-9(16)12(18-4)11(8)14/h5-6,10,15-17H,7H2,1-4H3/t10-/m0/s1
InChIKeyGVQGQLZSAFQSJE-JTQLQIEISA-N
XLogP2.48
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3-chloro-2-methoxyphenol?
The IUPAC name of 4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3-chloro-2-methoxyphenol (CID 97170295) is 4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3-chloro-2-methoxyphenol.
What is the SMILES notation for 4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3-chloro-2-methoxyphenol?
The canonical SMILES for 4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3-chloro-2-methoxyphenol is COc1c(O)ccc([C@@H](O)CNC(C)(C)C)c1Cl.
What is the InChIKey of 4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3-chloro-2-methoxyphenol?
The InChIKey is GVQGQLZSAFQSJE-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20ClNO3/c1-13(2,3)15-7-10(17)8-5-6-9(16)12(18-4)11(8)14/h5-6,10,15-17H,7H2,1-4H3/t10-/m0/s1.
What are the key properties of 4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3-chloro-2-methoxyphenol?
4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3-chloro-2-methoxyphenol has a molecular weight of 273.76 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3-chloro-2-methoxyphenol is sourced from PubChem (CID 97170295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).