methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride

C10H14ClNO2 — CID 74889916

IUPACmethyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc([C@H](C)N)c1.Cl
InChIInChI=1S/C10H13NO2.ClH/c1-7(11)8-4-3-5-9(6-8)10(12)13-2;/h3-7H,11H2,1-2H3;1H/t7-;/m0./s1
InChIKeyPMFQSOTUHJSZHY-FJXQXJEOSA-N
MW215.68 g/mol
LogP1.91
Rot. Bonds2

About methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride

methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride (PubChem CID 74889916) has the molecular formula C10H14ClNO2 and a molecular weight of 215.68 g/mol. Its IUPAC name is methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride
PubChem CID74889916
Molecular FormulaC10H14ClNO2
Molecular Weight215.68 g/mol
Exact Mass215.07
IUPAC Namemethyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc([C@H](C)N)c1.Cl
InChIInChI=1S/C10H13NO2.ClH/c1-7(11)8-4-3-5-9(6-8)10(12)13-2;/h3-7H,11H2,1-2H3;1H/t7-;/m0./s1
InChIKeyPMFQSOTUHJSZHY-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

Analyze methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[(1R)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride
CID 171244216
methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride
CID 171250948
methyl 3-[amino(iodo)methyl]benzoate
CID 140522575
methyl 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]benzoate
CID 171213776
methyl 3-[(1R)-1-amino-4-methylpentyl]benzoate;hydrochloride
CID 171213775
methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate
CID 171250947
methyl 3-[(1R)-1-amino-3-methylbutyl]benzoate
CID 171213747
methyl 3-[(1R)-1-aminopropyl]benzoate
CID 55253997
methyl 3-[(1S)-1-amino-2,2,2-trifluoroethyl]benzoate
CID 66511365
methyl 3-(1-aminopropan-2-yl)benzoate
CID 69047814
methyl 3-[(1R)-1-aminobutyl]benzoate;hydrochloride
CID 171213742
methyl 3-[(1R)-1-aminoprop-2-enyl]benzoate
CID 55278477

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride?
The IUPAC name of methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride (CID 74889916) is methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride?
The canonical SMILES for methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride is COC(=O)c1cccc([C@H](C)N)c1.Cl.
What is the InChIKey of methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride?
The InChIKey is PMFQSOTUHJSZHY-FJXQXJEOSA-N. The full InChI is InChI=1S/C10H13NO2.ClH/c1-7(11)8-4-3-5-9(6-8)10(12)13-2;/h3-7H,11H2,1-2H3;1H/t7-;/m0./s1.
What are the key properties of methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride?
methyl 3-[(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 3-[(1S)-1-aminoethyl]benzoate;hydrochloride is sourced from PubChem (CID 74889916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).