4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-2,6-ditert-butylphenol;hydrochloride

C21H38ClNO2 — CID 171266472

IUPAC4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-2,6-ditert-butylphenol;hydrochloride
SMILESCC(C)CC[C@@H](O)[C@@H](N)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cl
InChIInChI=1S/C21H37NO2.ClH/c1-13(2)9-10-17(23)18(22)14-11-15(20(3,4)5)19(24)16(12-14)21(6,7)8;/h11-13,17-18,23-24H,9-10,22H2,1-8H3;1H/t17-,18+;/m1./s1
InChIKeyYWJPAYGJBWBBHO-URBRKQAFSA-N
MW371.99 g/mol
LogP5.21
Rot. Bonds5

About 4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-2,6-ditert-butylphenol;hydrochloride

4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-2,6-ditert-butylphenol;hydrochloride (PubChem CID 171266472) has the molecular formula C21H38ClNO2 and a molecular weight of 371.99 g/mol. Its IUPAC name is 4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-2,6-ditert-butylphenol;hydrochloride.

Molecular Properties

Compound Name4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-2,6-ditert-butylphenol;hydrochloride
PubChem CID171266472
Molecular FormulaC21H38ClNO2
Molecular Weight371.99 g/mol
Exact Mass371.26
IUPAC Name4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-2,6-ditert-butylphenol;hydrochloride
SMILESCC(C)CC[C@@H](O)[C@@H](N)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cl
InChIInChI=1S/C21H37NO2.ClH/c1-13(2)9-10-17(23)18(22)14-11-15(20(3,4)5)19(24)16(12-14)21(6,7)8;/h11-13,17-18,23-24H,9-10,22H2,1-8H3;1H/t17-,18+;/m1./s1
InChIKeyYWJPAYGJBWBBHO-URBRKQAFSA-N
XLogP5.21
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.99
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1R,2S)-1-amino-2-hydroxy-4-methylpentyl]-2,6-ditert-butylphenol;hydrochloride
CID 171160620
4-[(1S,2R)-1-amino-2-hydroxypentyl]-2,6-ditert-butylphenol
CID 171162047
4-[(1S,2R)-1-amino-2-hydroxypropyl]-2,6-ditert-butylphenol
CID 171162043
4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2,6-diiodophenol
CID 171265966
4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2,6-ditert-butylphenol;hydrochloride
CID 171162052
5-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3-diol
CID 171261148
2,6-ditert-butyl-4-[(1R)-1,3-diaminopropyl]phenol;hydrochloride
CID 171197796
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
2-[(1S)-1-amino-4-methylpentyl]-4,6-ditert-butylphenol;hydrochloride
CID 171221472
4-[(1R)-1-aminopropyl]-2,6-ditert-butylphenol;hydrochloride
CID 171197802
4-[(1R)-1-amino-3-fluoropropyl]-2,6-ditert-butylphenol;hydrochloride
CID 171197822

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-2,6-ditert-butylphenol;hydrochloride?
The IUPAC name of 4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-2,6-ditert-butylphenol;hydrochloride (CID 171266472) is 4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-2,6-ditert-butylphenol;hydrochloride.
What is the SMILES notation for 4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-2,6-ditert-butylphenol;hydrochloride?
The canonical SMILES for 4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-2,6-ditert-butylphenol;hydrochloride is CC(C)CC[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-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-2,6-ditert-butylphenol;hydrochloride?
The InChIKey is YWJPAYGJBWBBHO-URBRKQAFSA-N. The full InChI is InChI=1S/C21H37NO2.ClH/c1-13(2)9-10-17(23)18(22)14-11-15(20(3,4)5)19(24)16(12-14)21(6,7)8;/h11-13,17-18,23-24H,9-10,22H2,1-8H3;1H/t17-,18+;/m1./s1.
What are the key properties of 4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-2,6-ditert-butylphenol;hydrochloride?
4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-2,6-ditert-butylphenol;hydrochloride has a molecular weight of 371.99 g/mol, XLogP of 5.21, 5 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-hydroxy-5-methylhexyl]-2,6-ditert-butylphenol;hydrochloride is sourced from PubChem (CID 171266472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).