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

C17H29NO2 — CID 171162043

IUPAC4-[(1S,2R)-1-amino-2-hydroxypropyl]-2,6-ditert-butylphenol
SMILESC[C@@H](O)[C@@H](N)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C17H29NO2/c1-10(19)14(18)11-8-12(16(2,3)4)15(20)13(9-11)17(5,6)7/h8-10,14,19-20H,18H2,1-7H3/t10-,14-/m1/s1
InChIKeyNXOYYMJFIMXSFT-QMTHXVAHSA-N
MW279.42 g/mol
LogP3.37
Rot. Bonds2

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

4-[(1S,2R)-1-amino-2-hydroxypropyl]-2,6-ditert-butylphenol (PubChem CID 171162043) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 4-[(1S,2R)-1-amino-2-hydroxypropyl]-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-[(1S,2R)-1-amino-2-hydroxypropyl]-2,6-ditert-butylphenol
PubChem CID171162043
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name4-[(1S,2R)-1-amino-2-hydroxypropyl]-2,6-ditert-butylphenol
SMILESC[C@@H](O)[C@@H](N)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C17H29NO2/c1-10(19)14(18)11-8-12(16(2,3)4)15(20)13(9-11)17(5,6)7/h8-10,14,19-20H,18H2,1-7H3/t10-,14-/m1/s1
InChIKeyNXOYYMJFIMXSFT-QMTHXVAHSA-N
XLogP3.37
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2,6-ditert-butylphenol;hydrochloride
CID 171162052
4-(2-amino-1-hydroxypropyl)-2,6-ditert-butylphenol
CID 43209074
4-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-2,6-ditert-butylphenol
CID 171160625
4-[(1R,2S)-1-amino-2-hydroxy-4-methylpentyl]-2,6-ditert-butylphenol;hydrochloride
CID 171160620
4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-2,6-ditert-butylphenol;hydrochloride
CID 171266472
4-[(1S,2R)-1-amino-2-hydroxypentyl]-2,6-ditert-butylphenol
CID 171162047
2-[(1R,2S)-1-amino-2-hydroxypropyl]-4,6-ditert-butylphenol
CID 171261580
2,6-ditert-butyl-4-[1,2,2-tris(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenol
CID 22725873
4-[(1S,2R)-1-amino-2-hydroxypropyl]-2,6-dibromophenol;hydrochloride
CID 171266843
4-[(1R,2S)-1-amino-2-hydroxypropyl]-2,6-dibromophenol;hydrochloride
CID 171261157
4-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-2,6-ditert-butylphenol;hydrochloride
CID 171160610
4-[(1R,2S)-1-amino-2-hydroxypropyl]-2,6-dichlorophenol
CID 131154403

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-1-amino-2-hydroxypropyl]-2,6-ditert-butylphenol?
The IUPAC name of 4-[(1S,2R)-1-amino-2-hydroxypropyl]-2,6-ditert-butylphenol (CID 171162043) is 4-[(1S,2R)-1-amino-2-hydroxypropyl]-2,6-ditert-butylphenol.
What is the SMILES notation for 4-[(1S,2R)-1-amino-2-hydroxypropyl]-2,6-ditert-butylphenol?
The canonical SMILES for 4-[(1S,2R)-1-amino-2-hydroxypropyl]-2,6-ditert-butylphenol is C[C@@H](O)[C@@H](N)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 4-[(1S,2R)-1-amino-2-hydroxypropyl]-2,6-ditert-butylphenol?
The InChIKey is NXOYYMJFIMXSFT-QMTHXVAHSA-N. The full InChI is InChI=1S/C17H29NO2/c1-10(19)14(18)11-8-12(16(2,3)4)15(20)13(9-11)17(5,6)7/h8-10,14,19-20H,18H2,1-7H3/t10-,14-/m1/s1.
What are the key properties of 4-[(1S,2R)-1-amino-2-hydroxypropyl]-2,6-ditert-butylphenol?
4-[(1S,2R)-1-amino-2-hydroxypropyl]-2,6-ditert-butylphenol has a molecular weight of 279.42 g/mol, XLogP of 3.37, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-1-amino-2-hydroxypropyl]-2,6-ditert-butylphenol is sourced from PubChem (CID 171162043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).