4-[(1S)-1-aminoethyl]-2,6-ditert-butylphenol

C16H27NO — CID 915375

IUPAC4-[(1S)-1-aminoethyl]-2,6-ditert-butylphenol
SMILESC[C@H](N)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C16H27NO/c1-10(17)11-8-12(15(2,3)4)14(18)13(9-11)16(5,6)7/h8-10,18H,17H2,1-7H3/t10-/m0/s1
InChIKeyDNISYQIZVIFCRA-JTQLQIEISA-N
MW249.40 g/mol
LogP4.01
Rot. Bonds1

About 4-[(1S)-1-aminoethyl]-2,6-ditert-butylphenol

4-[(1S)-1-aminoethyl]-2,6-ditert-butylphenol (PubChem CID 915375) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 4-[(1S)-1-aminoethyl]-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-[(1S)-1-aminoethyl]-2,6-ditert-butylphenol
PubChem CID915375
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name4-[(1S)-1-aminoethyl]-2,6-ditert-butylphenol
SMILESC[C@H](N)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C16H27NO/c1-10(17)11-8-12(15(2,3)4)14(18)13(9-11)16(5,6)7/h8-10,18H,17H2,1-7H3/t10-/m0/s1
InChIKeyDNISYQIZVIFCRA-JTQLQIEISA-N
XLogP4.01
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-aminoethyl]-2,6-ditert-butylphenol?
The IUPAC name of 4-[(1S)-1-aminoethyl]-2,6-ditert-butylphenol (CID 915375) is 4-[(1S)-1-aminoethyl]-2,6-ditert-butylphenol.
What is the SMILES notation for 4-[(1S)-1-aminoethyl]-2,6-ditert-butylphenol?
The canonical SMILES for 4-[(1S)-1-aminoethyl]-2,6-ditert-butylphenol is C[C@H](N)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 4-[(1S)-1-aminoethyl]-2,6-ditert-butylphenol?
The InChIKey is DNISYQIZVIFCRA-JTQLQIEISA-N. The full InChI is InChI=1S/C16H27NO/c1-10(17)11-8-12(15(2,3)4)14(18)13(9-11)16(5,6)7/h8-10,18H,17H2,1-7H3/t10-/m0/s1.
What are the key properties of 4-[(1S)-1-aminoethyl]-2,6-ditert-butylphenol?
4-[(1S)-1-aminoethyl]-2,6-ditert-butylphenol has a molecular weight of 249.40 g/mol, XLogP of 4.01, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-aminoethyl]-2,6-ditert-butylphenol is sourced from PubChem (CID 915375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).