methyl 4-[(1S)-1-aminoethyl]benzoate;hydrochloride

C10H14ClNO2 — CID 57462942

IUPACmethyl 4-[(1S)-1-aminoethyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc([C@H](C)N)cc1.Cl
InChIInChI=1S/C10H13NO2.ClH/c1-7(11)8-3-5-9(6-4-8)10(12)13-2;/h3-7H,11H2,1-2H3;1H/t7-;/m0./s1
InChIKeyXOTRLVYRAWIVLC-FJXQXJEOSA-N
MW215.68 g/mol
LogP1.91
Rot. Bonds2

About methyl 4-[(1S)-1-aminoethyl]benzoate;hydrochloride

methyl 4-[(1S)-1-aminoethyl]benzoate;hydrochloride (PubChem CID 57462942) has the molecular formula C10H14ClNO2 and a molecular weight of 215.68 g/mol. Its IUPAC name is methyl 4-[(1S)-1-aminoethyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-aminoethyl]benzoate;hydrochloride
PubChem CID57462942
Molecular FormulaC10H14ClNO2
Molecular Weight215.68 g/mol
Exact Mass215.07
IUPAC Namemethyl 4-[(1S)-1-aminoethyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc([C@H](C)N)cc1.Cl
InChIInChI=1S/C10H13NO2.ClH/c1-7(11)8-3-5-9(6-4-8)10(12)13-2;/h3-7H,11H2,1-2H3;1H/t7-;/m0./s1
InChIKeyXOTRLVYRAWIVLC-FJXQXJEOSA-N
XLogP1.91
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-aminoethyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[(1S)-1-aminoethyl]benzoate;hydrochloride (CID 57462942) is methyl 4-[(1S)-1-aminoethyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[(1S)-1-aminoethyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[(1S)-1-aminoethyl]benzoate;hydrochloride is COC(=O)c1ccc([C@H](C)N)cc1.Cl.
What is the InChIKey of methyl 4-[(1S)-1-aminoethyl]benzoate;hydrochloride?
The InChIKey is XOTRLVYRAWIVLC-FJXQXJEOSA-N. The full InChI is InChI=1S/C10H13NO2.ClH/c1-7(11)8-3-5-9(6-4-8)10(12)13-2;/h3-7H,11H2,1-2H3;1H/t7-;/m0./s1.
What are the key properties of methyl 4-[(1S)-1-aminoethyl]benzoate;hydrochloride?
methyl 4-[(1S)-1-aminoethyl]benzoate;hydrochloride has a molecular weight of 215.68 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-aminoethyl]benzoate;hydrochloride is sourced from PubChem (CID 57462942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).