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

C21H36ClNO — CID 171217339

IUPAC4-[(S)-amino(cyclohexyl)methyl]-2,6-ditert-butylphenol;hydrochloride
SMILESCC(C)(C)c1cc([C@@H](N)C2CCCCC2)cc(C(C)(C)C)c1O.Cl
InChIInChI=1S/C21H35NO.ClH/c1-20(2,3)16-12-15(13-17(19(16)23)21(4,5)6)18(22)14-10-8-7-9-11-14;/h12-14,18,23H,7-11,22H2,1-6H3;1H/t18-;/m0./s1
InChIKeyBXGPLDBHPKGTAD-FERBBOLQSA-N
MW353.98 g/mol
LogP5.99
Rot. Bonds2

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

4-[(S)-amino(cyclohexyl)methyl]-2,6-ditert-butylphenol;hydrochloride (PubChem CID 171217339) has the molecular formula C21H36ClNO and a molecular weight of 353.98 g/mol. Its IUPAC name is 4-[(S)-amino(cyclohexyl)methyl]-2,6-ditert-butylphenol;hydrochloride.

Molecular Properties

Compound Name4-[(S)-amino(cyclohexyl)methyl]-2,6-ditert-butylphenol;hydrochloride
PubChem CID171217339
Molecular FormulaC21H36ClNO
Molecular Weight353.98 g/mol
Exact Mass353.25
IUPAC Name4-[(S)-amino(cyclohexyl)methyl]-2,6-ditert-butylphenol;hydrochloride
SMILESCC(C)(C)c1cc([C@@H](N)C2CCCCC2)cc(C(C)(C)C)c1O.Cl
InChIInChI=1S/C21H35NO.ClH/c1-20(2,3)16-12-15(13-17(19(16)23)21(4,5)6)18(22)14-10-8-7-9-11-14;/h12-14,18,23H,7-11,22H2,1-6H3;1H/t18-;/m0./s1
InChIKeyBXGPLDBHPKGTAD-FERBBOLQSA-N
XLogP5.99
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.98
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(R)-amino(cyclopentyl)methyl]-2,6-ditert-butylphenol
CID 171197827
4-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-2,6-ditert-butylphenol;hydrochloride
CID 171160610
4-[(1R)-1-amino-2-cyclopropylethyl]-2,6-ditert-butylphenol;hydrochloride
CID 171197816
2,6-ditert-butyl-4-[cyclohexyl(phenyl)methyl]phenol
CID 132820450
4-[(S)-amino(cyclobutyl)methyl]-2,6-dimethylphenol;hydrochloride
CID 171224638
2,6-ditert-butyl-4-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171272272
2-[(R)-amino(cyclopropyl)methyl]-4,6-ditert-butylphenol;hydrochloride
CID 171201914
2,6-ditert-butyl-4-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171272270
cyclooctyl-(3,5-dimethoxyphenyl)methanamine
CID 80603608
2,6-ditert-butyl-4-[cyclopentyl-(4-methoxyphenyl)methyl]phenol
CID 132820452
4-[(R)-amino(cyclopropyl)methyl]-2,6-dibromophenol;hydrochloride
CID 171200000
(R)-cyclohexyl-(3,5-difluorophenyl)methanamine;hydrochloride
CID 171204514

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-amino(cyclohexyl)methyl]-2,6-ditert-butylphenol;hydrochloride?
The IUPAC name of 4-[(S)-amino(cyclohexyl)methyl]-2,6-ditert-butylphenol;hydrochloride (CID 171217339) is 4-[(S)-amino(cyclohexyl)methyl]-2,6-ditert-butylphenol;hydrochloride.
What is the SMILES notation for 4-[(S)-amino(cyclohexyl)methyl]-2,6-ditert-butylphenol;hydrochloride?
The canonical SMILES for 4-[(S)-amino(cyclohexyl)methyl]-2,6-ditert-butylphenol;hydrochloride is CC(C)(C)c1cc([C@@H](N)C2CCCCC2)cc(C(C)(C)C)c1O.Cl.
What is the InChIKey of 4-[(S)-amino(cyclohexyl)methyl]-2,6-ditert-butylphenol;hydrochloride?
The InChIKey is BXGPLDBHPKGTAD-FERBBOLQSA-N. The full InChI is InChI=1S/C21H35NO.ClH/c1-20(2,3)16-12-15(13-17(19(16)23)21(4,5)6)18(22)14-10-8-7-9-11-14;/h12-14,18,23H,7-11,22H2,1-6H3;1H/t18-;/m0./s1.
What are the key properties of 4-[(S)-amino(cyclohexyl)methyl]-2,6-ditert-butylphenol;hydrochloride?
4-[(S)-amino(cyclohexyl)methyl]-2,6-ditert-butylphenol;hydrochloride has a molecular weight of 353.98 g/mol, XLogP of 5.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-amino(cyclohexyl)methyl]-2,6-ditert-butylphenol;hydrochloride is sourced from PubChem (CID 171217339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).