methyl 2-[2-(aminomethyl)-3-propan-2-ylphenyl]acetate

C13H19NO2 — CID 174486187

IUPACmethyl 2-[2-(aminomethyl)-3-propan-2-ylphenyl]acetate
SMILESCOC(=O)Cc1cccc(C(C)C)c1CN
InChIInChI=1S/C13H19NO2/c1-9(2)11-6-4-5-10(12(11)8-14)7-13(15)16-3/h4-6,9H,7-8,14H2,1-3H3
InChIKeyKHIJJNMYBOOBBG-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.98
Rot. Bonds4

About methyl 2-[2-(aminomethyl)-3-propan-2-ylphenyl]acetate

methyl 2-[2-(aminomethyl)-3-propan-2-ylphenyl]acetate (PubChem CID 174486187) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is methyl 2-[2-(aminomethyl)-3-propan-2-ylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(aminomethyl)-3-propan-2-ylphenyl]acetate
PubChem CID174486187
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Namemethyl 2-[2-(aminomethyl)-3-propan-2-ylphenyl]acetate
SMILESCOC(=O)Cc1cccc(C(C)C)c1CN
InChIInChI=1S/C13H19NO2/c1-9(2)11-6-4-5-10(12(11)8-14)7-13(15)16-3/h4-6,9H,7-8,14H2,1-3H3
InChIKeyKHIJJNMYBOOBBG-UHFFFAOYSA-N
XLogP1.98
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[2-hydroxy-3-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356446
2-aminoacetic acid;2-cyanoethyl (2S)-2-[2,6-di(propan-2-yl)anilino]propanoate
CID 70568707
methyl 2-(2-propan-2-ylsulfanylphenyl)acetate
CID 67952900
methyl 2,3-dihydroxy-3-[2-(2-methoxy-2-oxoethyl)phenyl]propanoate
CID 171864626
methyl 2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]acetate
CID 162651561
2-[2,6-di(propan-2-yl)phenyl]acetyl chloride
CID 19362782
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8983016
methyl 2-[5-(2-aminoethoxy)-2-propan-2-ylphenyl]acetate
CID 142778470
[2-(aminomethyl)-3-ethylphenyl] 2-aminoacetate
CID 174819921
2-[2-(2-fluoro-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;methyl 2-[2-(2-fluoro-4-pyridinyl)-6-propan-2-ylphenyl]acetate
CID 167592253
2-methoxy-6-(2-methoxy-2-oxoethyl)benzoic acid
CID 11064066
methyl 2-(bromomethyl)-3-propan-2-ylbenzoate
CID 91380852

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(aminomethyl)-3-propan-2-ylphenyl]acetate?
The IUPAC name of methyl 2-[2-(aminomethyl)-3-propan-2-ylphenyl]acetate (CID 174486187) is methyl 2-[2-(aminomethyl)-3-propan-2-ylphenyl]acetate.
What is the SMILES notation for methyl 2-[2-(aminomethyl)-3-propan-2-ylphenyl]acetate?
The canonical SMILES for methyl 2-[2-(aminomethyl)-3-propan-2-ylphenyl]acetate is COC(=O)Cc1cccc(C(C)C)c1CN.
What is the InChIKey of methyl 2-[2-(aminomethyl)-3-propan-2-ylphenyl]acetate?
The InChIKey is KHIJJNMYBOOBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-9(2)11-6-4-5-10(12(11)8-14)7-13(15)16-3/h4-6,9H,7-8,14H2,1-3H3.
What are the key properties of methyl 2-[2-(aminomethyl)-3-propan-2-ylphenyl]acetate?
methyl 2-[2-(aminomethyl)-3-propan-2-ylphenyl]acetate has a molecular weight of 221.30 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(aminomethyl)-3-propan-2-ylphenyl]acetate is sourced from PubChem (CID 174486187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).