4-[(1S)-1-amino-2-methylbutyl]-2,6-dimethoxyphenol;hydrochloride

C13H22ClNO3 — CID 171219342

IUPAC4-[(1S)-1-amino-2-methylbutyl]-2,6-dimethoxyphenol;hydrochloride
SMILESCCC(C)[C@H](N)c1cc(OC)c(O)c(OC)c1.Cl
InChIInChI=1S/C13H21NO3.ClH/c1-5-8(2)12(14)9-6-10(16-3)13(15)11(7-9)17-4;/h6-8,12,15H,5,14H2,1-4H3;1H/t8?,12-;/m0./s1
InChIKeyIHYYNFGKQWUUEK-COSMAPIXSA-N
MW275.78 g/mol
LogP2.88
Rot. Bonds5

About 4-[(1S)-1-amino-2-methylbutyl]-2,6-dimethoxyphenol;hydrochloride

4-[(1S)-1-amino-2-methylbutyl]-2,6-dimethoxyphenol;hydrochloride (PubChem CID 171219342) has the molecular formula C13H22ClNO3 and a molecular weight of 275.78 g/mol. Its IUPAC name is 4-[(1S)-1-amino-2-methylbutyl]-2,6-dimethoxyphenol;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-amino-2-methylbutyl]-2,6-dimethoxyphenol;hydrochloride
PubChem CID171219342
Molecular FormulaC13H22ClNO3
Molecular Weight275.78 g/mol
Exact Mass275.13
IUPAC Name4-[(1S)-1-amino-2-methylbutyl]-2,6-dimethoxyphenol;hydrochloride
SMILESCCC(C)[C@H](N)c1cc(OC)c(O)c(OC)c1.Cl
InChIInChI=1S/C13H21NO3.ClH/c1-5-8(2)12(14)9-6-10(16-3)13(15)11(7-9)17-4;/h6-8,12,15H,5,14H2,1-4H3;1H/t8?,12-;/m0./s1
InChIKeyIHYYNFGKQWUUEK-COSMAPIXSA-N
XLogP2.88
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1S)-1-amino-2-methylbutyl]-2,6-dimethoxyphenol
CID 171219341
4-[(1R)-1-amino-2-methylbutyl]-2-chloro-6-methoxyphenol
CID 171215377
4-[(1R)-1-aminopropyl]-2,6-dimethoxyphenol;hydrochloride
CID 171199777
4-[(1S)-1-amino-2-methylbutyl]-2-methoxyphenol;hydrochloride
CID 171222672
4-[(1R)-1-aminopropyl]-2,6-dimethoxyphenol
CID 171199776
4-[(1S)-1-amino-4-methylpentyl]-2,6-dimethoxyphenol;hydrochloride
CID 171219344
(1S)-1-(3,5-dimethoxyphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171219207
(1R)-1-(3,5-dimethoxyphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171199679
(1R)-1-(3-methoxy-4-methylphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171205480
4-[(1S)-1-amino-2-methylbutyl]-2,3-dibromo-6-methoxyphenol
CID 171235148
4-[(1S)-1-amino-3,3-difluoropropyl]-2,6-dimethoxyphenol
CID 171312856
4-[(1S)-1,3-diaminopropyl]-2,6-dimethoxyphenol
CID 171219296

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-2-methylbutyl]-2,6-dimethoxyphenol;hydrochloride?
The IUPAC name of 4-[(1S)-1-amino-2-methylbutyl]-2,6-dimethoxyphenol;hydrochloride (CID 171219342) is 4-[(1S)-1-amino-2-methylbutyl]-2,6-dimethoxyphenol;hydrochloride.
What is the SMILES notation for 4-[(1S)-1-amino-2-methylbutyl]-2,6-dimethoxyphenol;hydrochloride?
The canonical SMILES for 4-[(1S)-1-amino-2-methylbutyl]-2,6-dimethoxyphenol;hydrochloride is CCC(C)[C@H](N)c1cc(OC)c(O)c(OC)c1.Cl.
What is the InChIKey of 4-[(1S)-1-amino-2-methylbutyl]-2,6-dimethoxyphenol;hydrochloride?
The InChIKey is IHYYNFGKQWUUEK-COSMAPIXSA-N. The full InChI is InChI=1S/C13H21NO3.ClH/c1-5-8(2)12(14)9-6-10(16-3)13(15)11(7-9)17-4;/h6-8,12,15H,5,14H2,1-4H3;1H/t8?,12-;/m0./s1.
What are the key properties of 4-[(1S)-1-amino-2-methylbutyl]-2,6-dimethoxyphenol;hydrochloride?
4-[(1S)-1-amino-2-methylbutyl]-2,6-dimethoxyphenol;hydrochloride has a molecular weight of 275.78 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-2-methylbutyl]-2,6-dimethoxyphenol;hydrochloride is sourced from PubChem (CID 171219342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).