[4-[(1R)-1-aminobutyl]-2-hydroxyphenyl] acetate;hydrochloride

C12H18ClNO3 — CID 171214090

IUPAC[4-[(1R)-1-aminobutyl]-2-hydroxyphenyl] acetate;hydrochloride
SMILESCCC[C@@H](N)c1ccc(OC(C)=O)c(O)c1.Cl
InChIInChI=1S/C12H17NO3.ClH/c1-3-4-10(13)9-5-6-12(11(15)7-9)16-8(2)14;/h5-7,10,15H,3-4,13H2,1-2H3;1H/t10-;/m1./s1
InChIKeyPJIXFESFNMIQAZ-HNCPQSOCSA-N
MW259.73 g/mol
LogP2.54
Rot. Bonds4

About [4-[(1R)-1-aminobutyl]-2-hydroxyphenyl] acetate;hydrochloride

[4-[(1R)-1-aminobutyl]-2-hydroxyphenyl] acetate;hydrochloride (PubChem CID 171214090) has the molecular formula C12H18ClNO3 and a molecular weight of 259.73 g/mol. Its IUPAC name is [4-[(1R)-1-aminobutyl]-2-hydroxyphenyl] acetate;hydrochloride.

Molecular Properties

Compound Name[4-[(1R)-1-aminobutyl]-2-hydroxyphenyl] acetate;hydrochloride
PubChem CID171214090
Molecular FormulaC12H18ClNO3
Molecular Weight259.73 g/mol
Exact Mass259.10
IUPAC Name[4-[(1R)-1-aminobutyl]-2-hydroxyphenyl] acetate;hydrochloride
SMILESCCC[C@@H](N)c1ccc(OC(C)=O)c(O)c1.Cl
InChIInChI=1S/C12H17NO3.ClH/c1-3-4-10(13)9-5-6-12(11(15)7-9)16-8(2)14;/h5-7,10,15H,3-4,13H2,1-2H3;1H/t10-;/m1./s1
InChIKeyPJIXFESFNMIQAZ-HNCPQSOCSA-N
XLogP2.54
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
LogP ≤ 52.54
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-[(1S)-1-amino-4-methylpentyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171233754
[4-[(1R)-1-amino-2-hydroxyethyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171233758
[4-[(1R)-1-aminopent-4-enyl]-2-hydroxyphenyl] acetate
CID 171214119
5-[(1S)-1-aminobutyl]-2-methoxyphenol;hydrochloride
CID 162344324
5-[(1R)-1-aminobutyl]-2-methoxyphenol
CID 162344326
[4-[(1R)-1-amino-2-cyclopropylethyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171214100
[4-[(1S)-1-amino-2-cyanoethyl]-2-hydroxyphenyl] acetate
CID 171260177
[4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171251053
5-[(1R)-1-aminopentyl]-2-methoxyphenol;hydrochloride
CID 162344330
4-[(1R)-1-aminobutyl]benzene-1,2-diol
CID 130624764
[4-[(1S)-1-amino-3-fluoropropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171230487

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-aminobutyl]-2-hydroxyphenyl] acetate;hydrochloride?
The IUPAC name of [4-[(1R)-1-aminobutyl]-2-hydroxyphenyl] acetate;hydrochloride (CID 171214090) is [4-[(1R)-1-aminobutyl]-2-hydroxyphenyl] acetate;hydrochloride.
What is the SMILES notation for [4-[(1R)-1-aminobutyl]-2-hydroxyphenyl] acetate;hydrochloride?
The canonical SMILES for [4-[(1R)-1-aminobutyl]-2-hydroxyphenyl] acetate;hydrochloride is CCC[C@@H](N)c1ccc(OC(C)=O)c(O)c1.Cl.
What is the InChIKey of [4-[(1R)-1-aminobutyl]-2-hydroxyphenyl] acetate;hydrochloride?
The InChIKey is PJIXFESFNMIQAZ-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H17NO3.ClH/c1-3-4-10(13)9-5-6-12(11(15)7-9)16-8(2)14;/h5-7,10,15H,3-4,13H2,1-2H3;1H/t10-;/m1./s1.
What are the key properties of [4-[(1R)-1-aminobutyl]-2-hydroxyphenyl] acetate;hydrochloride?
[4-[(1R)-1-aminobutyl]-2-hydroxyphenyl] acetate;hydrochloride has a molecular weight of 259.73 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-aminobutyl]-2-hydroxyphenyl] acetate;hydrochloride is sourced from PubChem (CID 171214090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).