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

C22H38ClNO2 — CID 171160610

IUPAC4-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-2,6-ditert-butylphenol;hydrochloride
SMILESCC(C)(C)c1cc([C@@H](N)[C@@H](O)C2CCCCC2)cc(C(C)(C)C)c1O.Cl
InChIInChI=1S/C22H37NO2.ClH/c1-21(2,3)16-12-15(13-17(20(16)25)22(4,5)6)18(23)19(24)14-10-8-7-9-11-14;/h12-14,18-19,24-25H,7-11,23H2,1-6H3;1H/t18-,19+;/m1./s1
InChIKeyPJCFRVZEEVWHMK-VOMIJIAVSA-N
MW384.00 g/mol
LogP5.35
Rot. Bonds3

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

4-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-2,6-ditert-butylphenol;hydrochloride (PubChem CID 171160610) has the molecular formula C22H38ClNO2 and a molecular weight of 384.00 g/mol. Its IUPAC name is 4-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-2,6-ditert-butylphenol;hydrochloride.

Molecular Properties

Compound Name4-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-2,6-ditert-butylphenol;hydrochloride
PubChem CID171160610
Molecular FormulaC22H38ClNO2
Molecular Weight384.00 g/mol
Exact Mass383.26
IUPAC Name4-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-2,6-ditert-butylphenol;hydrochloride
SMILESCC(C)(C)c1cc([C@@H](N)[C@@H](O)C2CCCCC2)cc(C(C)(C)C)c1O.Cl
InChIInChI=1S/C22H37NO2.ClH/c1-21(2,3)16-12-15(13-17(20(16)25)22(4,5)6)18(23)19(24)14-10-8-7-9-11-14;/h12-14,18-19,24-25H,7-11,23H2,1-6H3;1H/t18-,19+;/m1./s1
InChIKeyPJCFRVZEEVWHMK-VOMIJIAVSA-N
XLogP5.35
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.00
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(S)-amino(cyclohexyl)methyl]-2,6-ditert-butylphenol;hydrochloride
CID 171217339
4-[(R)-amino(cyclopentyl)methyl]-2,6-ditert-butylphenol
CID 171197827
4-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-2,6-dimethylphenol;hydrochloride
CID 171262445
4-[(1S,2R)-1-amino-2-hydroxypropyl]-2,6-ditert-butylphenol
CID 171162043
(1R,2S)-2-amino-1-cyclohexyl-2-(3,5-dimethoxyphenyl)ethanol
CID 171162272
(1S,2R)-2-amino-1-cyclohexyl-2-(3,5-dichlorophenyl)ethanol;hydrochloride
CID 171160226
(1R,2S)-2-amino-2-(4-tert-butylphenyl)-1-cyclopentylethanol
CID 171162507
4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2,6-ditert-butylphenol;hydrochloride
CID 171162052
2,6-ditert-butyl-4-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171272272
4-[(1R)-1-amino-2-cyclopropylethyl]-2,6-ditert-butylphenol;hydrochloride
CID 171197816
2,6-ditert-butyl-4-[cyclohexyl(phenyl)methyl]phenol
CID 132820450
2,6-ditert-butyl-4-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171272270

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-2,6-ditert-butylphenol;hydrochloride?
The IUPAC name of 4-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-2,6-ditert-butylphenol;hydrochloride (CID 171160610) is 4-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-2,6-ditert-butylphenol;hydrochloride.
What is the SMILES notation for 4-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-2,6-ditert-butylphenol;hydrochloride?
The canonical SMILES for 4-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-2,6-ditert-butylphenol;hydrochloride is CC(C)(C)c1cc([C@@H](N)[C@@H](O)C2CCCCC2)cc(C(C)(C)C)c1O.Cl.
What is the InChIKey of 4-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-2,6-ditert-butylphenol;hydrochloride?
The InChIKey is PJCFRVZEEVWHMK-VOMIJIAVSA-N. The full InChI is InChI=1S/C22H37NO2.ClH/c1-21(2,3)16-12-15(13-17(20(16)25)22(4,5)6)18(23)19(24)14-10-8-7-9-11-14;/h12-14,18-19,24-25H,7-11,23H2,1-6H3;1H/t18-,19+;/m1./s1.
What are the key properties of 4-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-2,6-ditert-butylphenol;hydrochloride?
4-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-2,6-ditert-butylphenol;hydrochloride has a molecular weight of 384.00 g/mol, XLogP of 5.35, 3 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-cyclohexyl-2-hydroxyethyl]-2,6-ditert-butylphenol;hydrochloride is sourced from PubChem (CID 171160610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).