4-[(1S,3R)-3-amino-1-hydroxy-4,4-dimethylpentyl]-2,6-ditert-butylphenol;hydrochloride

C21H38ClNO2 — CID 171237395

IUPAC4-[(1S,3R)-3-amino-1-hydroxy-4,4-dimethylpentyl]-2,6-ditert-butylphenol;hydrochloride
SMILESCC(C)(C)c1cc([C@@H](O)C[C@@H](N)C(C)(C)C)cc(C(C)(C)C)c1O.Cl
InChIInChI=1S/C21H37NO2.ClH/c1-19(2,3)14-10-13(11-15(18(14)24)20(4,5)6)16(23)12-17(22)21(7,8)9;/h10-11,16-17,23-24H,12,22H2,1-9H3;1H/t16-,17+;/m0./s1
InChIKeyHRNIFUMPEGXVPA-MCJVGQIASA-N
MW371.99 g/mol
LogP5.21
Rot. Bonds3

About 4-[(1S,3R)-3-amino-1-hydroxy-4,4-dimethylpentyl]-2,6-ditert-butylphenol;hydrochloride

4-[(1S,3R)-3-amino-1-hydroxy-4,4-dimethylpentyl]-2,6-ditert-butylphenol;hydrochloride (PubChem CID 171237395) has the molecular formula C21H38ClNO2 and a molecular weight of 371.99 g/mol. Its IUPAC name is 4-[(1S,3R)-3-amino-1-hydroxy-4,4-dimethylpentyl]-2,6-ditert-butylphenol;hydrochloride.

Molecular Properties

Compound Name4-[(1S,3R)-3-amino-1-hydroxy-4,4-dimethylpentyl]-2,6-ditert-butylphenol;hydrochloride
PubChem CID171237395
Molecular FormulaC21H38ClNO2
Molecular Weight371.99 g/mol
Exact Mass371.26
IUPAC Name4-[(1S,3R)-3-amino-1-hydroxy-4,4-dimethylpentyl]-2,6-ditert-butylphenol;hydrochloride
SMILESCC(C)(C)c1cc([C@@H](O)C[C@@H](N)C(C)(C)C)cc(C(C)(C)C)c1O.Cl
InChIInChI=1S/C21H37NO2.ClH/c1-19(2,3)14-10-13(11-15(18(14)24)20(4,5)6)16(23)12-17(22)21(7,8)9;/h10-11,16-17,23-24H,12,22H2,1-9H3;1H/t16-,17+;/m0./s1
InChIKeyHRNIFUMPEGXVPA-MCJVGQIASA-N
XLogP5.21
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

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

Analyze 4-[(1S,3R)-3-amino-1-hydroxy-4,4-dimethylpentyl]-2,6-ditert-butylphenol;hydrochloride with MolForge

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Related Compounds

(1R,3R)-3-amino-1-(3,5-dimethoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237725
(1R,3S)-3-amino-1-(3,5-dimethoxyphenyl)-4,4-dimethylpentan-1-ol
CID 171236808
4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2,6-ditert-butylphenol;hydrochloride
CID 171162052
3-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]phenol;hydrochloride
CID 171237097
4-[(1R,2S)-1-amino-2-hydroxy-4-methylpentyl]-2,6-ditert-butylphenol;hydrochloride
CID 171160620
4-[(1R)-1-aminopropyl]-2,6-ditert-butylphenol;hydrochloride
CID 171197802
(1S,3S)-3-amino-4,4-dimethyl-1-(4-propan-2-ylphenyl)pentan-1-ol;hydrochloride
CID 171237125
(1R,3R)-3-amino-4,4-dimethyl-1-(4-methylphenyl)pentan-1-ol;hydrochloride
CID 171237757
2,6-ditert-butyl-4-[(1R)-1,3-diaminopropyl]phenol;hydrochloride
CID 171197796
4-[(1S,2R)-1-amino-2-hydroxypropyl]-2,6-ditert-butylphenol
CID 171162043
4-(2-amino-1-hydroxypropyl)-2,6-ditert-butylphenol
CID 43209074
(1S,3S)-3-amino-1-(4-bromophenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237115

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3R)-3-amino-1-hydroxy-4,4-dimethylpentyl]-2,6-ditert-butylphenol;hydrochloride?
The IUPAC name of 4-[(1S,3R)-3-amino-1-hydroxy-4,4-dimethylpentyl]-2,6-ditert-butylphenol;hydrochloride (CID 171237395) is 4-[(1S,3R)-3-amino-1-hydroxy-4,4-dimethylpentyl]-2,6-ditert-butylphenol;hydrochloride.
What is the SMILES notation for 4-[(1S,3R)-3-amino-1-hydroxy-4,4-dimethylpentyl]-2,6-ditert-butylphenol;hydrochloride?
The canonical SMILES for 4-[(1S,3R)-3-amino-1-hydroxy-4,4-dimethylpentyl]-2,6-ditert-butylphenol;hydrochloride is CC(C)(C)c1cc([C@@H](O)C[C@@H](N)C(C)(C)C)cc(C(C)(C)C)c1O.Cl.
What is the InChIKey of 4-[(1S,3R)-3-amino-1-hydroxy-4,4-dimethylpentyl]-2,6-ditert-butylphenol;hydrochloride?
The InChIKey is HRNIFUMPEGXVPA-MCJVGQIASA-N. The full InChI is InChI=1S/C21H37NO2.ClH/c1-19(2,3)14-10-13(11-15(18(14)24)20(4,5)6)16(23)12-17(22)21(7,8)9;/h10-11,16-17,23-24H,12,22H2,1-9H3;1H/t16-,17+;/m0./s1.
What are the key properties of 4-[(1S,3R)-3-amino-1-hydroxy-4,4-dimethylpentyl]-2,6-ditert-butylphenol;hydrochloride?
4-[(1S,3R)-3-amino-1-hydroxy-4,4-dimethylpentyl]-2,6-ditert-butylphenol;hydrochloride has a molecular weight of 371.99 g/mol, XLogP of 5.21, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3R)-3-amino-1-hydroxy-4,4-dimethylpentyl]-2,6-ditert-butylphenol;hydrochloride is sourced from PubChem (CID 171237395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).