4-[(1S)-1-amino-2-methylbutyl]-2-methylphenol;hydrochloride

C12H20ClNO — CID 171232746

IUPAC4-[(1S)-1-amino-2-methylbutyl]-2-methylphenol;hydrochloride
SMILESCCC(C)[C@H](N)c1ccc(O)c(C)c1.Cl
InChIInChI=1S/C12H19NO.ClH/c1-4-8(2)12(13)10-5-6-11(14)9(3)7-10;/h5-8,12,14H,4,13H2,1-3H3;1H/t8?,12-;/m0./s1
InChIKeyRJAGOTVIFZNEKR-COSMAPIXSA-N
MW229.75 g/mol
LogP3.17
Rot. Bonds3

About 4-[(1S)-1-amino-2-methylbutyl]-2-methylphenol;hydrochloride

4-[(1S)-1-amino-2-methylbutyl]-2-methylphenol;hydrochloride (PubChem CID 171232746) has the molecular formula C12H20ClNO and a molecular weight of 229.75 g/mol. Its IUPAC name is 4-[(1S)-1-amino-2-methylbutyl]-2-methylphenol;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-amino-2-methylbutyl]-2-methylphenol;hydrochloride
PubChem CID171232746
Molecular FormulaC12H20ClNO
Molecular Weight229.75 g/mol
Exact Mass229.12
IUPAC Name4-[(1S)-1-amino-2-methylbutyl]-2-methylphenol;hydrochloride
SMILESCCC(C)[C@H](N)c1ccc(O)c(C)c1.Cl
InChIInChI=1S/C12H19NO.ClH/c1-4-8(2)12(13)10-5-6-11(14)9(3)7-10;/h5-8,12,14H,4,13H2,1-3H3;1H/t8?,12-;/m0./s1
InChIKeyRJAGOTVIFZNEKR-COSMAPIXSA-N
XLogP3.17
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.75
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(3,4-dimethylphenyl)-2-methylbutan-1-amine
CID 131078048
4-[(1S)-1-amino-2-methylbutyl]-2-methoxyphenol;hydrochloride
CID 171222672
1-(4-fluoro-3-methylphenyl)-2-methylbutan-1-amine
CID 63716843
(1S)-1-(4-methoxy-3-methylphenyl)-2-methylbutan-1-amine
CID 171233342
(1R)-1-(4-methoxy-3-methylphenyl)-2-methylbutan-1-amine
CID 171213719
(1R)-1-(3-methoxy-4-methylphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171205480
4-[(1R)-1-aminoethyl]-2-methylphenol
CID 59272894
4-[1-[amino(ethyl)amino]ethyl]-2-methylphenol;dihydrochloride
CID 67242419
4-[(1S)-1,2-diaminoethyl]-2-methylphenol;hydrochloride
CID 171213095
4-(2-amino-1-hydroxypropyl)-2-methylphenol;hydrochloride
CID 131882584
(1S)-1-(3,4-dichlorophenyl)-2-methylbutan-1-amine;hydrochloride
CID 171220910
4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-2,6-dimethylphenol
CID 171268127

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-2-methylbutyl]-2-methylphenol;hydrochloride?
The IUPAC name of 4-[(1S)-1-amino-2-methylbutyl]-2-methylphenol;hydrochloride (CID 171232746) is 4-[(1S)-1-amino-2-methylbutyl]-2-methylphenol;hydrochloride.
What is the SMILES notation for 4-[(1S)-1-amino-2-methylbutyl]-2-methylphenol;hydrochloride?
The canonical SMILES for 4-[(1S)-1-amino-2-methylbutyl]-2-methylphenol;hydrochloride is CCC(C)[C@H](N)c1ccc(O)c(C)c1.Cl.
What is the InChIKey of 4-[(1S)-1-amino-2-methylbutyl]-2-methylphenol;hydrochloride?
The InChIKey is RJAGOTVIFZNEKR-COSMAPIXSA-N. The full InChI is InChI=1S/C12H19NO.ClH/c1-4-8(2)12(13)10-5-6-11(14)9(3)7-10;/h5-8,12,14H,4,13H2,1-3H3;1H/t8?,12-;/m0./s1.
What are the key properties of 4-[(1S)-1-amino-2-methylbutyl]-2-methylphenol;hydrochloride?
4-[(1S)-1-amino-2-methylbutyl]-2-methylphenol;hydrochloride has a molecular weight of 229.75 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-2-methylbutyl]-2-methylphenol;hydrochloride is sourced from PubChem (CID 171232746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).