4-[(1R,2S)-1-amino-2-hydroxy-4-methylpentyl]-2,6-ditert-butylphenol;hydrochloride

C20H36ClNO2 — CID 171160620

IUPAC4-[(1R,2S)-1-amino-2-hydroxy-4-methylpentyl]-2,6-ditert-butylphenol;hydrochloride
SMILESCC(C)C[C@H](O)[C@H](N)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cl
InChIInChI=1S/C20H35NO2.ClH/c1-12(2)9-16(22)17(21)13-10-14(19(3,4)5)18(23)15(11-13)20(6,7)8;/h10-12,16-17,22-23H,9,21H2,1-8H3;1H/t16-,17+;/m0./s1
InChIKeyMRCAAQMGDOCZTG-MCJVGQIASA-N
MW357.97 g/mol
LogP4.82
Rot. Bonds4

About 4-[(1R,2S)-1-amino-2-hydroxy-4-methylpentyl]-2,6-ditert-butylphenol;hydrochloride

4-[(1R,2S)-1-amino-2-hydroxy-4-methylpentyl]-2,6-ditert-butylphenol;hydrochloride (PubChem CID 171160620) has the molecular formula C20H36ClNO2 and a molecular weight of 357.97 g/mol. Its IUPAC name is 4-[(1R,2S)-1-amino-2-hydroxy-4-methylpentyl]-2,6-ditert-butylphenol;hydrochloride.

Molecular Properties

Compound Name4-[(1R,2S)-1-amino-2-hydroxy-4-methylpentyl]-2,6-ditert-butylphenol;hydrochloride
PubChem CID171160620
Molecular FormulaC20H36ClNO2
Molecular Weight357.97 g/mol
Exact Mass357.24
IUPAC Name4-[(1R,2S)-1-amino-2-hydroxy-4-methylpentyl]-2,6-ditert-butylphenol;hydrochloride
SMILESCC(C)C[C@H](O)[C@H](N)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cl
InChIInChI=1S/C20H35NO2.ClH/c1-12(2)9-16(22)17(21)13-10-14(19(3,4)5)18(23)15(11-13)20(6,7)8;/h10-12,16-17,22-23H,9,21H2,1-8H3;1H/t16-,17+;/m0./s1
InChIKeyMRCAAQMGDOCZTG-MCJVGQIASA-N
XLogP4.82
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.97
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-2,6-ditert-butylphenol;hydrochloride
CID 171266472
4-[(1S,2R)-1-amino-2-hydroxypropyl]-2,6-ditert-butylphenol
CID 171162043
4-[(1S,2R)-1-amino-2-hydroxypentyl]-2,6-ditert-butylphenol
CID 171162047
4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2,6-ditert-butylphenol;hydrochloride
CID 171162052
(1S,2R)-1-amino-1-(4-tert-butylphenyl)-4-methylpentan-2-ol;hydrochloride
CID 171162521
4-[(1S,2R)-1-amino-2-hydroxy-4-methylpentyl]benzene-1,2-diol;hydrochloride
CID 171162088
4-[(1S,3R)-3-amino-1-hydroxy-4,4-dimethylpentyl]-2,6-ditert-butylphenol;hydrochloride
CID 171237395
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)-1-aminopropyl]-2,6-ditert-butylphenol;hydrochloride
CID 171197802
(1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-2-ol;hydrochloride
CID 171161307
2,6-ditert-butyl-4-[(1R)-1,3-diaminopropyl]phenol;hydrochloride
CID 171197796

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-1-amino-2-hydroxy-4-methylpentyl]-2,6-ditert-butylphenol;hydrochloride?
The IUPAC name of 4-[(1R,2S)-1-amino-2-hydroxy-4-methylpentyl]-2,6-ditert-butylphenol;hydrochloride (CID 171160620) is 4-[(1R,2S)-1-amino-2-hydroxy-4-methylpentyl]-2,6-ditert-butylphenol;hydrochloride.
What is the SMILES notation for 4-[(1R,2S)-1-amino-2-hydroxy-4-methylpentyl]-2,6-ditert-butylphenol;hydrochloride?
The canonical SMILES for 4-[(1R,2S)-1-amino-2-hydroxy-4-methylpentyl]-2,6-ditert-butylphenol;hydrochloride is CC(C)C[C@H](O)[C@H](N)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cl.
What is the InChIKey of 4-[(1R,2S)-1-amino-2-hydroxy-4-methylpentyl]-2,6-ditert-butylphenol;hydrochloride?
The InChIKey is MRCAAQMGDOCZTG-MCJVGQIASA-N. The full InChI is InChI=1S/C20H35NO2.ClH/c1-12(2)9-16(22)17(21)13-10-14(19(3,4)5)18(23)15(11-13)20(6,7)8;/h10-12,16-17,22-23H,9,21H2,1-8H3;1H/t16-,17+;/m0./s1.
What are the key properties of 4-[(1R,2S)-1-amino-2-hydroxy-4-methylpentyl]-2,6-ditert-butylphenol;hydrochloride?
4-[(1R,2S)-1-amino-2-hydroxy-4-methylpentyl]-2,6-ditert-butylphenol;hydrochloride has a molecular weight of 357.97 g/mol, XLogP of 4.82, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-1-amino-2-hydroxy-4-methylpentyl]-2,6-ditert-butylphenol;hydrochloride is sourced from PubChem (CID 171160620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).