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

C17H29NO2 — CID 171261580

IUPAC2-[(1R,2S)-1-amino-2-hydroxypropyl]-4,6-ditert-butylphenol
SMILESC[C@H](O)[C@H](N)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C17H29NO2/c1-10(19)14(18)12-8-11(16(2,3)4)9-13(15(12)20)17(5,6)7/h8-10,14,19-20H,18H2,1-7H3/t10-,14-/m0/s1
InChIKeyLEYOVBCKOXWDSV-HZMBPMFUSA-N
MW279.42 g/mol
LogP3.37
Rot. Bonds2

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

2-[(1R,2S)-1-amino-2-hydroxypropyl]-4,6-ditert-butylphenol (PubChem CID 171261580) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 2-[(1R,2S)-1-amino-2-hydroxypropyl]-4,6-ditert-butylphenol.

Molecular Properties

Compound Name2-[(1R,2S)-1-amino-2-hydroxypropyl]-4,6-ditert-butylphenol
PubChem CID171261580
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name2-[(1R,2S)-1-amino-2-hydroxypropyl]-4,6-ditert-butylphenol
SMILESC[C@H](O)[C@H](N)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C17H29NO2/c1-10(19)14(18)12-8-11(16(2,3)4)9-13(15(12)20)17(5,6)7/h8-10,14,19-20H,18H2,1-7H3/t10-,14-/m0/s1
InChIKeyLEYOVBCKOXWDSV-HZMBPMFUSA-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

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-amino-2,2-difluoroethyl]-4,6-ditert-butylphenol;hydrochloride
CID 171247002
bis(2,4-ditert-butyl-6-propan-2-ylphenol);hydrazine
CID 174939437
2-[(1R)-1-amino-2,2-dimethylpropyl]-4,6-ditert-butylphenol;hydrochloride
CID 171247011
4-[(1S,2R)-1-amino-2-hydroxypropyl]-2,6-ditert-butylphenol
CID 171162043
2-[(1S)-1-amino-2-hydroxyethyl]-4,6-ditert-butylphenol
CID 66515999
2-[(1S)-1-amino-4-methylpentyl]-4,6-ditert-butylphenol;hydrochloride
CID 171221472
2-[(1S)-1-amino-2-fluoroethyl]-4,6-ditert-butylphenol;hydrochloride
CID 171201880
2-[(R)-amino(cyclopropyl)methyl]-4,6-ditert-butylphenol;hydrochloride
CID 171201914
methyl (2R)-2-amino-2-(3,5-ditert-butyl-2-hydroxyphenyl)acetate
CID 171221473
2-(1-amino-3-hydroxypropyl)-4,6-ditert-butylphenol;hydrochloride
CID 170874618
2-[[4-[bis(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenyl]-(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4,6-ditert-butylphenol
CID 102598730
2-(3,5-ditert-butyl-2-hydroxyphenyl)propanedinitrile
CID 13414640

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxypropyl]-4,6-ditert-butylphenol?
The IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxypropyl]-4,6-ditert-butylphenol (CID 171261580) is 2-[(1R,2S)-1-amino-2-hydroxypropyl]-4,6-ditert-butylphenol.
What is the SMILES notation for 2-[(1R,2S)-1-amino-2-hydroxypropyl]-4,6-ditert-butylphenol?
The canonical SMILES for 2-[(1R,2S)-1-amino-2-hydroxypropyl]-4,6-ditert-butylphenol is C[C@H](O)[C@H](N)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-[(1R,2S)-1-amino-2-hydroxypropyl]-4,6-ditert-butylphenol?
The InChIKey is LEYOVBCKOXWDSV-HZMBPMFUSA-N. The full InChI is InChI=1S/C17H29NO2/c1-10(19)14(18)12-8-11(16(2,3)4)9-13(15(12)20)17(5,6)7/h8-10,14,19-20H,18H2,1-7H3/t10-,14-/m0/s1.
What are the key properties of 2-[(1R,2S)-1-amino-2-hydroxypropyl]-4,6-ditert-butylphenol?
2-[(1R,2S)-1-amino-2-hydroxypropyl]-4,6-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 2-[(1R,2S)-1-amino-2-hydroxypropyl]-4,6-ditert-butylphenol is sourced from PubChem (CID 171261580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).