[3-chloro-4-[(1R)-1,2-diaminoethyl]phenyl] acetate

C10H13ClN2O2 — CID 66518178

IUPAC[3-chloro-4-[(1R)-1,2-diaminoethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc([C@@H](N)CN)c(Cl)c1
InChIInChI=1S/C10H13ClN2O2/c1-6(14)15-7-2-3-8(9(11)4-7)10(13)5-12/h2-4,10H,5,12-13H2,1H3/t10-/m0/s1
InChIKeyNPASPZBJKOYQAO-JTQLQIEISA-N
MW228.68 g/mol
LogP1.22
Rot. Bonds3

About [3-chloro-4-[(1R)-1,2-diaminoethyl]phenyl] acetate

[3-chloro-4-[(1R)-1,2-diaminoethyl]phenyl] acetate (PubChem CID 66518178) has the molecular formula C10H13ClN2O2 and a molecular weight of 228.68 g/mol. Its IUPAC name is [3-chloro-4-[(1R)-1,2-diaminoethyl]phenyl] acetate.

Molecular Properties

Compound Name[3-chloro-4-[(1R)-1,2-diaminoethyl]phenyl] acetate
PubChem CID66518178
Molecular FormulaC10H13ClN2O2
Molecular Weight228.68 g/mol
Exact Mass228.07
IUPAC Name[3-chloro-4-[(1R)-1,2-diaminoethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc([C@@H](N)CN)c(Cl)c1
InChIInChI=1S/C10H13ClN2O2/c1-6(14)15-7-2-3-8(9(11)4-7)10(13)5-12/h2-4,10H,5,12-13H2,1H3/t10-/m0/s1
InChIKeyNPASPZBJKOYQAO-JTQLQIEISA-N
XLogP1.22
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 51.22
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

(2S)-2-amino-2-(2-chloro-4-methoxyphenyl)ethanol
CID 66514098
1-(2-chloro-4-methylsulfonylphenyl)ethane-1,2-diamine
CID 170894899
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
(4-chloro-3-hydroxyphenyl) acetate
CID 11052361
1-(2-chloro-4-fluorophenyl)ethane-1,2-diamine
CID 55270283
3-amino-3-(2-chloro-4-methoxyphenyl)propan-1-ol
CID 82284820
[3-[(1S)-1,3-diaminopropyl]phenyl] acetate
CID 171229323
[3-[(1S)-1-amino-3-fluoropropyl]phenyl] acetate;hydrochloride
CID 171229351
[3-[(1R)-1,3-diaminopropyl]phenyl] acetate;hydrochloride
CID 171209724
3-chloro-1-(2-chloro-4-methoxyphenyl)propan-1-amine
CID 116937731
ethyl 6-amino-6-(2-chloro-4-methoxyphenyl)hexanoate
CID 60861847
ethyl (E)-3-(4-acetyloxy-2-chlorophenyl)prop-2-enoate
CID 67389937

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[(1R)-1,2-diaminoethyl]phenyl] acetate?
The IUPAC name of [3-chloro-4-[(1R)-1,2-diaminoethyl]phenyl] acetate (CID 66518178) is [3-chloro-4-[(1R)-1,2-diaminoethyl]phenyl] acetate.
What is the SMILES notation for [3-chloro-4-[(1R)-1,2-diaminoethyl]phenyl] acetate?
The canonical SMILES for [3-chloro-4-[(1R)-1,2-diaminoethyl]phenyl] acetate is CC(=O)Oc1ccc([C@@H](N)CN)c(Cl)c1.
What is the InChIKey of [3-chloro-4-[(1R)-1,2-diaminoethyl]phenyl] acetate?
The InChIKey is NPASPZBJKOYQAO-JTQLQIEISA-N. The full InChI is InChI=1S/C10H13ClN2O2/c1-6(14)15-7-2-3-8(9(11)4-7)10(13)5-12/h2-4,10H,5,12-13H2,1H3/t10-/m0/s1.
What are the key properties of [3-chloro-4-[(1R)-1,2-diaminoethyl]phenyl] acetate?
[3-chloro-4-[(1R)-1,2-diaminoethyl]phenyl] acetate has a molecular weight of 228.68 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[(1R)-1,2-diaminoethyl]phenyl] acetate is sourced from PubChem (CID 66518178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).