4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-2,6-dimethylphenol

C14H23NO2 — CID 171268127

IUPAC4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-2,6-dimethylphenol
SMILESCCC(C)[C@@H](O)[C@@H](N)c1cc(C)c(O)c(C)c1
InChIInChI=1S/C14H23NO2/c1-5-8(2)14(17)12(15)11-6-9(3)13(16)10(4)7-11/h6-8,12,14,16-17H,5,15H2,1-4H3/t8?,12-,14+/m0/s1
InChIKeySXNFVIAHQXOBLB-GWLKJFNGSA-N
MW237.34 g/mol
LogP2.42
Rot. Bonds4

About 4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-2,6-dimethylphenol

4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-2,6-dimethylphenol (PubChem CID 171268127) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-2,6-dimethylphenol.

Molecular Properties

Compound Name4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-2,6-dimethylphenol
PubChem CID171268127
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-2,6-dimethylphenol
SMILESCCC(C)[C@@H](O)[C@@H](N)c1cc(C)c(O)c(C)c1
InChIInChI=1S/C14H23NO2/c1-5-8(2)14(17)12(15)11-6-9(3)13(16)10(4)7-11/h6-8,12,14,16-17H,5,15H2,1-4H3/t8?,12-,14+/m0/s1
InChIKeySXNFVIAHQXOBLB-GWLKJFNGSA-N
XLogP2.42
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2,6-dimethylphenol
CID 131404150
5-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3-diol;hydrochloride
CID 171266829
(1S,2R)-1-amino-1-(3-chloro-4-methylphenyl)-3-methylpentan-2-ol
CID 171267982
4-[(1R,2S)-1-amino-2-hydroxypentyl]-2,6-dimethylphenol;hydrochloride
CID 171262455
4-[(1S)-1-amino-2,2-difluoroethyl]-2,6-dimethylphenol
CID 130606712
4-[(1S)-1-amino-2-methylbutyl]-2-methylphenol;hydrochloride
CID 171232746
5-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-3-nitrobenzene-1,2-diol
CID 171261227
(1S,2R)-1-amino-3-methyl-1-(2,4,6-trimethylphenyl)pentan-2-ol;hydrochloride
CID 171268351
(1R)-1-(3,4-dimethylphenyl)-2-methylbutan-1-amine
CID 131078048
(1R,2S)-1-amino-1-(3,4-dibromophenyl)-3-methylpentan-2-ol
CID 171265799
(1S,2R)-1-amino-1-(3-chloro-5-fluorophenyl)-3-methylpentan-2-ol
CID 171268040
4-[(1S)-1-amino-2-methylbutyl]-2,6-dimethoxyphenol
CID 171219341

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-2,6-dimethylphenol?
The IUPAC name of 4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-2,6-dimethylphenol (CID 171268127) is 4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-2,6-dimethylphenol.
What is the SMILES notation for 4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-2,6-dimethylphenol?
The canonical SMILES for 4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-2,6-dimethylphenol is CCC(C)[C@@H](O)[C@@H](N)c1cc(C)c(O)c(C)c1.
What is the InChIKey of 4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-2,6-dimethylphenol?
The InChIKey is SXNFVIAHQXOBLB-GWLKJFNGSA-N. The full InChI is InChI=1S/C14H23NO2/c1-5-8(2)14(17)12(15)11-6-9(3)13(16)10(4)7-11/h6-8,12,14,16-17H,5,15H2,1-4H3/t8?,12-,14+/m0/s1.
What are the key properties of 4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-2,6-dimethylphenol?
4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-2,6-dimethylphenol has a molecular weight of 237.34 g/mol, XLogP of 2.42, 4 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-3-methylpentyl]-2,6-dimethylphenol is sourced from PubChem (CID 171268127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).