methyl 2-(aminomethyl)-3-(3-methylphenyl)propanoate;hydrochloride

C12H18ClNO2 — CID 50988546

IUPACmethyl 2-(aminomethyl)-3-(3-methylphenyl)propanoate;hydrochloride
SMILESCOC(=O)C(CN)Cc1cccc(C)c1.Cl
InChIInChI=1S/C12H17NO2.ClH/c1-9-4-3-5-10(6-9)7-11(8-13)12(14)15-2;/h3-6,11H,7-8,13H2,1-2H3;1H
InChIKeyFPDMCIQWYCNVCG-UHFFFAOYSA-N
MW243.73 g/mol
LogP1.71
Rot. Bonds4

About methyl 2-(aminomethyl)-3-(3-methylphenyl)propanoate;hydrochloride

methyl 2-(aminomethyl)-3-(3-methylphenyl)propanoate;hydrochloride (PubChem CID 50988546) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-3-(3-methylphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-3-(3-methylphenyl)propanoate;hydrochloride
PubChem CID50988546
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Namemethyl 2-(aminomethyl)-3-(3-methylphenyl)propanoate;hydrochloride
SMILESCOC(=O)C(CN)Cc1cccc(C)c1.Cl
InChIInChI=1S/C12H17NO2.ClH/c1-9-4-3-5-10(6-9)7-11(8-13)12(14)15-2;/h3-6,11H,7-8,13H2,1-2H3;1H
InChIKeyFPDMCIQWYCNVCG-UHFFFAOYSA-N
XLogP1.71
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 ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-3-(3-methylphenyl)propanamide
CID 43148279
methyl 2-(aminomethyl)-3-(3-methylsulfanylphenyl)propanoate
CID 156849132
methyl 2-(aminomethyl)-3-(4-methylphenyl)propanoate
CID 43148192
methyl 2-[[(3-amino-2-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride
CID 120500577
methyl 2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride
CID 119320346
methyl 2-(aminomethyl)-3-(3-ethoxyphenyl)propanoate
CID 60872757
methyl 2-(aminomethyl)-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 107104840
methyl 2-[(2-aminopentanoylamino)methyl]-3-(3-methylphenyl)propanoate
CID 119320341
methyl 2-[[[2-amino-2-(4-methylphenyl)acetyl]amino]methyl]-3-(3-methylphenyl)propanoate
CID 120668341
methyl 2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)propanoate
CID 62121590
2-(aminomethyl)-3-(3-methylphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 62081897
methyl 3-amino-2,2-dimethyl-4-(3-methylphenyl)butanoate
CID 54568880

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-3-(3-methylphenyl)propanoate;hydrochloride?
The IUPAC name of methyl 2-(aminomethyl)-3-(3-methylphenyl)propanoate;hydrochloride (CID 50988546) is methyl 2-(aminomethyl)-3-(3-methylphenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl 2-(aminomethyl)-3-(3-methylphenyl)propanoate;hydrochloride?
The canonical SMILES for methyl 2-(aminomethyl)-3-(3-methylphenyl)propanoate;hydrochloride is COC(=O)C(CN)Cc1cccc(C)c1.Cl.
What is the InChIKey of methyl 2-(aminomethyl)-3-(3-methylphenyl)propanoate;hydrochloride?
The InChIKey is FPDMCIQWYCNVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2.ClH/c1-9-4-3-5-10(6-9)7-11(8-13)12(14)15-2;/h3-6,11H,7-8,13H2,1-2H3;1H.
What are the key properties of methyl 2-(aminomethyl)-3-(3-methylphenyl)propanoate;hydrochloride?
methyl 2-(aminomethyl)-3-(3-methylphenyl)propanoate;hydrochloride has a molecular weight of 243.73 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-3-(3-methylphenyl)propanoate;hydrochloride is sourced from PubChem (CID 50988546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).