[3-[(1R)-1,3-diaminopropyl]phenyl] acetate;hydrochloride

C11H17ClN2O2 — CID 171209724

IUPAC[3-[(1R)-1,3-diaminopropyl]phenyl] acetate;hydrochloride
SMILESCC(=O)Oc1cccc([C@H](N)CCN)c1.Cl
InChIInChI=1S/C11H16N2O2.ClH/c1-8(14)15-10-4-2-3-9(7-10)11(13)5-6-12;/h2-4,7,11H,5-6,12-13H2,1H3;1H/t11-;/m1./s1
InChIKeySGBMLRCPNPMHSA-RFVHGSKJSA-N
MW244.72 g/mol
LogP1.38
Rot. Bonds4

About [3-[(1R)-1,3-diaminopropyl]phenyl] acetate;hydrochloride

[3-[(1R)-1,3-diaminopropyl]phenyl] acetate;hydrochloride (PubChem CID 171209724) has the molecular formula C11H17ClN2O2 and a molecular weight of 244.72 g/mol. Its IUPAC name is [3-[(1R)-1,3-diaminopropyl]phenyl] acetate;hydrochloride.

Molecular Properties

Compound Name[3-[(1R)-1,3-diaminopropyl]phenyl] acetate;hydrochloride
PubChem CID171209724
Molecular FormulaC11H17ClN2O2
Molecular Weight244.72 g/mol
Exact Mass244.10
IUPAC Name[3-[(1R)-1,3-diaminopropyl]phenyl] acetate;hydrochloride
SMILESCC(=O)Oc1cccc([C@H](N)CCN)c1.Cl
InChIInChI=1S/C11H16N2O2.ClH/c1-8(14)15-10-4-2-3-9(7-10)11(13)5-6-12;/h2-4,7,11H,5-6,12-13H2,1H3;1H/t11-;/m1./s1
InChIKeySGBMLRCPNPMHSA-RFVHGSKJSA-N
XLogP1.38
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 51.38
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

[3-[(1S)-1,3-diaminopropyl]phenyl] acetate
CID 171229323
[3-[(1S)-1-amino-3-fluoropropyl]phenyl] acetate;hydrochloride
CID 171229351
[3-[(1S)-1-amino-3,3,3-trifluoropropyl]phenyl] acetate;hydrochloride
CID 171229347
[4-[(1R)-1,3-diaminopropyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171214079
[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate
CID 66511376
[3-(1-hydroxyethyl)phenyl] acetate
CID 11030413
[4-[(1S)-1,3-diaminopropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171230459
methyl (3S)-3-(3-acetyloxyphenyl)-3-amino-2,2-dimethylpropanoate
CID 171249651
(1R)-1-(3-phenoxyphenyl)propane-1,3-diamine
CID 171200508
(1R)-1-[3-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride
CID 171210172
[4-[(1S)-1-aminopentyl]phenyl] acetate;hydrochloride
CID 171229400
(1R)-1-[3-(difluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride
CID 171206110

Frequently Asked Questions

What is the IUPAC name of [3-[(1R)-1,3-diaminopropyl]phenyl] acetate;hydrochloride?
The IUPAC name of [3-[(1R)-1,3-diaminopropyl]phenyl] acetate;hydrochloride (CID 171209724) is [3-[(1R)-1,3-diaminopropyl]phenyl] acetate;hydrochloride.
What is the SMILES notation for [3-[(1R)-1,3-diaminopropyl]phenyl] acetate;hydrochloride?
The canonical SMILES for [3-[(1R)-1,3-diaminopropyl]phenyl] acetate;hydrochloride is CC(=O)Oc1cccc([C@H](N)CCN)c1.Cl.
What is the InChIKey of [3-[(1R)-1,3-diaminopropyl]phenyl] acetate;hydrochloride?
The InChIKey is SGBMLRCPNPMHSA-RFVHGSKJSA-N. The full InChI is InChI=1S/C11H16N2O2.ClH/c1-8(14)15-10-4-2-3-9(7-10)11(13)5-6-12;/h2-4,7,11H,5-6,12-13H2,1H3;1H/t11-;/m1./s1.
What are the key properties of [3-[(1R)-1,3-diaminopropyl]phenyl] acetate;hydrochloride?
[3-[(1R)-1,3-diaminopropyl]phenyl] acetate;hydrochloride has a molecular weight of 244.72 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1R)-1,3-diaminopropyl]phenyl] acetate;hydrochloride is sourced from PubChem (CID 171209724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).