[3-[(1S)-1,3-diaminopropyl]phenyl] acetate

C11H16N2O2 — CID 171229323

IUPAC[3-[(1S)-1,3-diaminopropyl]phenyl] acetate
SMILESCC(=O)Oc1cccc([C@@H](N)CCN)c1
InChIInChI=1S/C11H16N2O2/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/t11-/m0/s1
InChIKeyQILDZMRKOGYGMJ-NSHDSACASA-N
MW208.26 g/mol
LogP0.96
Rot. Bonds4

About [3-[(1S)-1,3-diaminopropyl]phenyl] acetate

[3-[(1S)-1,3-diaminopropyl]phenyl] acetate (PubChem CID 171229323) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is [3-[(1S)-1,3-diaminopropyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(1S)-1,3-diaminopropyl]phenyl] acetate
PubChem CID171229323
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name[3-[(1S)-1,3-diaminopropyl]phenyl] acetate
SMILESCC(=O)Oc1cccc([C@@H](N)CCN)c1
InChIInChI=1S/C11H16N2O2/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/t11-/m0/s1
InChIKeyQILDZMRKOGYGMJ-NSHDSACASA-N
XLogP0.96
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.96
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-[(1R)-1,3-diaminopropyl]phenyl] acetate;hydrochloride
CID 171209724
[3-[(1S)-1-amino-3-fluoropropyl]phenyl] acetate;hydrochloride
CID 171229351
[3-[(1S)-1-amino-3,3,3-trifluoropropyl]phenyl] acetate;hydrochloride
CID 171229347
[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate
CID 66511376
[3-(1-hydroxyethyl)phenyl] acetate
CID 11030413
methyl (3S)-3-(3-acetyloxyphenyl)-3-amino-2,2-dimethylpropanoate
CID 171249651
(1R)-1-(3-phenoxyphenyl)propane-1,3-diamine
CID 171200508
[4-[(1R)-1,3-diaminopropyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171214079
[4-[(1S)-1,3-diaminopropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171230459
[3-[(1R)-1-(dimethylamino)ethyl]phenyl] acetate
CID 59825274
1-(3-propan-2-yloxyphenyl)pentan-1-amine
CID 79016250
(1R)-1-[3-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride
CID 171210172

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1,3-diaminopropyl]phenyl] acetate?
The IUPAC name of [3-[(1S)-1,3-diaminopropyl]phenyl] acetate (CID 171229323) is [3-[(1S)-1,3-diaminopropyl]phenyl] acetate.
What is the SMILES notation for [3-[(1S)-1,3-diaminopropyl]phenyl] acetate?
The canonical SMILES for [3-[(1S)-1,3-diaminopropyl]phenyl] acetate is CC(=O)Oc1cccc([C@@H](N)CCN)c1.
What is the InChIKey of [3-[(1S)-1,3-diaminopropyl]phenyl] acetate?
The InChIKey is QILDZMRKOGYGMJ-NSHDSACASA-N. The full InChI is InChI=1S/C11H16N2O2/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/t11-/m0/s1.
What are the key properties of [3-[(1S)-1,3-diaminopropyl]phenyl] acetate?
[3-[(1S)-1,3-diaminopropyl]phenyl] acetate has a molecular weight of 208.26 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S)-1,3-diaminopropyl]phenyl] acetate is sourced from PubChem (CID 171229323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).