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

C16H27NO2 — CID 66515999

IUPAC2-[(1S)-1-amino-2-hydroxyethyl]-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc([C@H](N)CO)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C16H27NO2/c1-15(2,3)10-7-11(13(17)9-18)14(19)12(8-10)16(4,5)6/h7-8,13,18-19H,9,17H2,1-6H3/t13-/m1/s1
InChIKeyZVUKGEHMHKBGAA-CYBMUJFWSA-N
MW265.40 g/mol
LogP2.98
Rot. Bonds2

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

2-[(1S)-1-amino-2-hydroxyethyl]-4,6-ditert-butylphenol (PubChem CID 66515999) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2-hydroxyethyl]-4,6-ditert-butylphenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-2-hydroxyethyl]-4,6-ditert-butylphenol
PubChem CID66515999
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name2-[(1S)-1-amino-2-hydroxyethyl]-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc([C@H](N)CO)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C16H27NO2/c1-15(2,3)10-7-11(13(17)9-18)14(19)12(8-10)16(4,5)6/h7-8,13,18-19H,9,17H2,1-6H3/t13-/m1/s1
InChIKeyZVUKGEHMHKBGAA-CYBMUJFWSA-N
XLogP2.98
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-(1-amino-3-hydroxypropyl)-4,6-ditert-butylphenol;hydrochloride
CID 170874618
2-[(1S)-1-amino-2-fluoroethyl]-4,6-ditert-butylphenol;hydrochloride
CID 171201880
2-[(1S)-1-amino-4-methylpentyl]-4,6-ditert-butylphenol;hydrochloride
CID 171221472
2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-4-tert-butylphenol
CID 66515741
(3S)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)propanenitrile;hydrochloride
CID 171259898
2-[(1R)-1-amino-2,2-dimethylpropyl]-4,6-ditert-butylphenol;hydrochloride
CID 171247011
bis(2,4-ditert-butyl-6-propan-2-ylphenol);hydrazine
CID 174939437
2-[(1S)-1-amino-2,2-difluoroethyl]-4,6-ditert-butylphenol;hydrochloride
CID 171247002
2-[(1R,2S)-1-amino-2-hydroxypropyl]-4,6-ditert-butylphenol
CID 171261580
2-[(1S)-1-amino-2-hydroxyethyl]-4-tert-butylphenol
CID 66514668
methyl (2R)-2-amino-2-(3,5-ditert-butyl-2-hydroxyphenyl)acetate
CID 171221473
2-[(R)-amino(cyclopropyl)methyl]-4,6-ditert-butylphenol;hydrochloride
CID 171201914

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2-hydroxyethyl]-4,6-ditert-butylphenol?
The IUPAC name of 2-[(1S)-1-amino-2-hydroxyethyl]-4,6-ditert-butylphenol (CID 66515999) is 2-[(1S)-1-amino-2-hydroxyethyl]-4,6-ditert-butylphenol.
What is the SMILES notation for 2-[(1S)-1-amino-2-hydroxyethyl]-4,6-ditert-butylphenol?
The canonical SMILES for 2-[(1S)-1-amino-2-hydroxyethyl]-4,6-ditert-butylphenol is CC(C)(C)c1cc([C@H](N)CO)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[(1S)-1-amino-2-hydroxyethyl]-4,6-ditert-butylphenol?
The InChIKey is ZVUKGEHMHKBGAA-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H27NO2/c1-15(2,3)10-7-11(13(17)9-18)14(19)12(8-10)16(4,5)6/h7-8,13,18-19H,9,17H2,1-6H3/t13-/m1/s1.
What are the key properties of 2-[(1S)-1-amino-2-hydroxyethyl]-4,6-ditert-butylphenol?
2-[(1S)-1-amino-2-hydroxyethyl]-4,6-ditert-butylphenol has a molecular weight of 265.40 g/mol, XLogP of 2.98, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2-hydroxyethyl]-4,6-ditert-butylphenol is sourced from PubChem (CID 66515999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).