[4-[(1S)-1-amino-4-methylpentyl]-2-hydroxyphenyl] acetate;hydrochloride

C14H22ClNO3 — CID 171233754

IUPAC[4-[(1S)-1-amino-4-methylpentyl]-2-hydroxyphenyl] acetate;hydrochloride
SMILESCC(=O)Oc1ccc([C@@H](N)CCC(C)C)cc1O.Cl
InChIInChI=1S/C14H21NO3.ClH/c1-9(2)4-6-12(15)11-5-7-14(13(17)8-11)18-10(3)16;/h5,7-9,12,17H,4,6,15H2,1-3H3;1H/t12-;/m0./s1
InChIKeyIWMRGDGOYUWRHL-YDALLXLXSA-N
MW287.79 g/mol
LogP3.18
Rot. Bonds5

About [4-[(1S)-1-amino-4-methylpentyl]-2-hydroxyphenyl] acetate;hydrochloride

[4-[(1S)-1-amino-4-methylpentyl]-2-hydroxyphenyl] acetate;hydrochloride (PubChem CID 171233754) has the molecular formula C14H22ClNO3 and a molecular weight of 287.79 g/mol. Its IUPAC name is [4-[(1S)-1-amino-4-methylpentyl]-2-hydroxyphenyl] acetate;hydrochloride.

Molecular Properties

Compound Name[4-[(1S)-1-amino-4-methylpentyl]-2-hydroxyphenyl] acetate;hydrochloride
PubChem CID171233754
Molecular FormulaC14H22ClNO3
Molecular Weight287.79 g/mol
Exact Mass287.13
IUPAC Name[4-[(1S)-1-amino-4-methylpentyl]-2-hydroxyphenyl] acetate;hydrochloride
SMILESCC(=O)Oc1ccc([C@@H](N)CCC(C)C)cc1O.Cl
InChIInChI=1S/C14H21NO3.ClH/c1-9(2)4-6-12(15)11-5-7-14(13(17)8-11)18-10(3)16;/h5,7-9,12,17H,4,6,15H2,1-3H3;1H/t12-;/m0./s1
InChIKeyIWMRGDGOYUWRHL-YDALLXLXSA-N
XLogP3.18
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(1R)-1,3-diaminopropyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171214079
[4-[(1R)-1-aminobutyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171214090
[4-[(1R)-1-amino-2-hydroxyethyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171233758
[4-[(1R)-1-aminopent-4-enyl]-2-hydroxyphenyl] acetate
CID 171214119
[4-[(1R)-1-amino-2-cyclopropylethyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171214100
[4-[(1S)-1-amino-2-cyanoethyl]-2-hydroxyphenyl] acetate
CID 171260177
[2-hydroxy-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenyl] acetate;dihydrochloride
CID 171310476
[4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171251053
[4-[(1S)-1,3-diaminopropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171230459
[4-[(1S)-1-amino-3-fluoropropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171230487
[4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate
CID 171244321
[4-(1,2-dihydroxyethyl)-2-hydroxyphenyl] acetate
CID 118508669

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-amino-4-methylpentyl]-2-hydroxyphenyl] acetate;hydrochloride?
The IUPAC name of [4-[(1S)-1-amino-4-methylpentyl]-2-hydroxyphenyl] acetate;hydrochloride (CID 171233754) is [4-[(1S)-1-amino-4-methylpentyl]-2-hydroxyphenyl] acetate;hydrochloride.
What is the SMILES notation for [4-[(1S)-1-amino-4-methylpentyl]-2-hydroxyphenyl] acetate;hydrochloride?
The canonical SMILES for [4-[(1S)-1-amino-4-methylpentyl]-2-hydroxyphenyl] acetate;hydrochloride is CC(=O)Oc1ccc([C@@H](N)CCC(C)C)cc1O.Cl.
What is the InChIKey of [4-[(1S)-1-amino-4-methylpentyl]-2-hydroxyphenyl] acetate;hydrochloride?
The InChIKey is IWMRGDGOYUWRHL-YDALLXLXSA-N. The full InChI is InChI=1S/C14H21NO3.ClH/c1-9(2)4-6-12(15)11-5-7-14(13(17)8-11)18-10(3)16;/h5,7-9,12,17H,4,6,15H2,1-3H3;1H/t12-;/m0./s1.
What are the key properties of [4-[(1S)-1-amino-4-methylpentyl]-2-hydroxyphenyl] acetate;hydrochloride?
[4-[(1S)-1-amino-4-methylpentyl]-2-hydroxyphenyl] acetate;hydrochloride has a molecular weight of 287.79 g/mol, XLogP of 3.18, 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-4-methylpentyl]-2-hydroxyphenyl] acetate;hydrochloride is sourced from PubChem (CID 171233754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).