ethyl 2-[4-[(1R)-1-aminoethyl]phenyl]acetate;hydrochloride

C12H18ClNO2 — CID 155291481

IUPACethyl 2-[4-[(1R)-1-aminoethyl]phenyl]acetate;hydrochloride
SMILESCCOC(=O)Cc1ccc([C@@H](C)N)cc1.Cl
InChIInChI=1S/C12H17NO2.ClH/c1-3-15-12(14)8-10-4-6-11(7-5-10)9(2)13;/h4-7,9H,3,8,13H2,1-2H3;1H/t9-;/m1./s1
InChIKeyOSHBRVWGYGNYRP-SBSPUUFOSA-N
MW243.73 g/mol
LogP2.23
Rot. Bonds4

About ethyl 2-[4-[(1R)-1-aminoethyl]phenyl]acetate;hydrochloride

ethyl 2-[4-[(1R)-1-aminoethyl]phenyl]acetate;hydrochloride (PubChem CID 155291481) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is ethyl 2-[4-[(1R)-1-aminoethyl]phenyl]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[4-[(1R)-1-aminoethyl]phenyl]acetate;hydrochloride
PubChem CID155291481
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Nameethyl 2-[4-[(1R)-1-aminoethyl]phenyl]acetate;hydrochloride
SMILESCCOC(=O)Cc1ccc([C@@H](C)N)cc1.Cl
InChIInChI=1S/C12H17NO2.ClH/c1-3-15-12(14)8-10-4-6-11(7-5-10)9(2)13;/h4-7,9H,3,8,13H2,1-2H3;1H/t9-;/m1./s1
InChIKeyOSHBRVWGYGNYRP-SBSPUUFOSA-N
XLogP2.23
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[4-(2-methylpropyl)phenyl]acetate;methane
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ethyl 2-[4-(3-amino-1,2-dihydroxypropyl)phenyl]acetate
CID 170828878
ethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetate
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ethyl 2-phenylacetate
CID 7590
ethyl 2-[4-[[(1R)-1-iodoethyl]amino]phenyl]acetate
CID 142030495
ethyl 2-phenylacetate;hydrate
CID 141257001
ethyl 2-(4-trimethylsilylphenyl)acetate
CID 125466611
CID 57459210
CID 57459210
ethyl 2-(4-isocyanophenyl)acetate
CID 20780504
ethyl 2-[4-(3-acetamido-1,2-dihydroxypropyl)phenyl]acetate
CID 170830919
ethyl 2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetate
CID 170822795

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(1R)-1-aminoethyl]phenyl]acetate;hydrochloride?
The IUPAC name of ethyl 2-[4-[(1R)-1-aminoethyl]phenyl]acetate;hydrochloride (CID 155291481) is ethyl 2-[4-[(1R)-1-aminoethyl]phenyl]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[4-[(1R)-1-aminoethyl]phenyl]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[4-[(1R)-1-aminoethyl]phenyl]acetate;hydrochloride is CCOC(=O)Cc1ccc([C@@H](C)N)cc1.Cl.
What is the InChIKey of ethyl 2-[4-[(1R)-1-aminoethyl]phenyl]acetate;hydrochloride?
The InChIKey is OSHBRVWGYGNYRP-SBSPUUFOSA-N. The full InChI is InChI=1S/C12H17NO2.ClH/c1-3-15-12(14)8-10-4-6-11(7-5-10)9(2)13;/h4-7,9H,3,8,13H2,1-2H3;1H/t9-;/m1./s1.
What are the key properties of ethyl 2-[4-[(1R)-1-aminoethyl]phenyl]acetate;hydrochloride?
ethyl 2-[4-[(1R)-1-aminoethyl]phenyl]acetate;hydrochloride has a molecular weight of 243.73 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(1R)-1-aminoethyl]phenyl]acetate;hydrochloride is sourced from PubChem (CID 155291481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).