[4-[(1R)-1,3-diaminopropyl]-2-hydroxyphenyl] acetate;hydrochloride

C11H17ClN2O3 — CID 171214079

IUPAC[4-[(1R)-1,3-diaminopropyl]-2-hydroxyphenyl] acetate;hydrochloride
SMILESCC(=O)Oc1ccc([C@H](N)CCN)cc1O.Cl
InChIInChI=1S/C11H16N2O3.ClH/c1-7(14)16-11-3-2-8(6-10(11)15)9(13)4-5-12;/h2-3,6,9,15H,4-5,12-13H2,1H3;1H/t9-;/m1./s1
InChIKeyAXNLXYDEHLORCA-SBSPUUFOSA-N
MW260.72 g/mol
LogP1.09
Rot. Bonds4

About [4-[(1R)-1,3-diaminopropyl]-2-hydroxyphenyl] acetate;hydrochloride

[4-[(1R)-1,3-diaminopropyl]-2-hydroxyphenyl] acetate;hydrochloride (PubChem CID 171214079) has the molecular formula C11H17ClN2O3 and a molecular weight of 260.72 g/mol. Its IUPAC name is [4-[(1R)-1,3-diaminopropyl]-2-hydroxyphenyl] acetate;hydrochloride.

Molecular Properties

Compound Name[4-[(1R)-1,3-diaminopropyl]-2-hydroxyphenyl] acetate;hydrochloride
PubChem CID171214079
Molecular FormulaC11H17ClN2O3
Molecular Weight260.72 g/mol
Exact Mass260.09
IUPAC Name[4-[(1R)-1,3-diaminopropyl]-2-hydroxyphenyl] acetate;hydrochloride
SMILESCC(=O)Oc1ccc([C@H](N)CCN)cc1O.Cl
InChIInChI=1S/C11H16N2O3.ClH/c1-7(14)16-11-3-2-8(6-10(11)15)9(13)4-5-12;/h2-3,6,9,15H,4-5,12-13H2,1H3;1H/t9-;/m1./s1
InChIKeyAXNLXYDEHLORCA-SBSPUUFOSA-N
XLogP1.09
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(1R)-1-aminobutyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171214090
[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
[4-[(1S)-1,3-diaminopropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171230459
[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-3-fluoropropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171230487
[4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171251053
[4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate
CID 171244321
[3-[(1R)-1,3-diaminopropyl]phenyl] acetate;hydrochloride
CID 171209724
[4-(1,2-dihydroxyethyl)-2-hydroxyphenyl] acetate
CID 118508669

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1,3-diaminopropyl]-2-hydroxyphenyl] acetate;hydrochloride?
The IUPAC name of [4-[(1R)-1,3-diaminopropyl]-2-hydroxyphenyl] acetate;hydrochloride (CID 171214079) is [4-[(1R)-1,3-diaminopropyl]-2-hydroxyphenyl] acetate;hydrochloride.
What is the SMILES notation for [4-[(1R)-1,3-diaminopropyl]-2-hydroxyphenyl] acetate;hydrochloride?
The canonical SMILES for [4-[(1R)-1,3-diaminopropyl]-2-hydroxyphenyl] acetate;hydrochloride is CC(=O)Oc1ccc([C@H](N)CCN)cc1O.Cl.
What is the InChIKey of [4-[(1R)-1,3-diaminopropyl]-2-hydroxyphenyl] acetate;hydrochloride?
The InChIKey is AXNLXYDEHLORCA-SBSPUUFOSA-N. The full InChI is InChI=1S/C11H16N2O3.ClH/c1-7(14)16-11-3-2-8(6-10(11)15)9(13)4-5-12;/h2-3,6,9,15H,4-5,12-13H2,1H3;1H/t9-;/m1./s1.
What are the key properties of [4-[(1R)-1,3-diaminopropyl]-2-hydroxyphenyl] acetate;hydrochloride?
[4-[(1R)-1,3-diaminopropyl]-2-hydroxyphenyl] acetate;hydrochloride has a molecular weight of 260.72 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1,3-diaminopropyl]-2-hydroxyphenyl] acetate;hydrochloride is sourced from PubChem (CID 171214079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).