methyl 2-(aminomethyl)-3-(2,5-dimethoxyphenyl)propanoate

C13H19NO4 — CID 43148171

IUPACmethyl 2-(aminomethyl)-3-(2,5-dimethoxyphenyl)propanoate
SMILESCOC(=O)C(CN)Cc1cc(OC)ccc1OC
InChIInChI=1S/C13H19NO4/c1-16-11-4-5-12(17-2)9(7-11)6-10(8-14)13(15)18-3/h4-5,7,10H,6,8,14H2,1-3H3
InChIKeyRZUVMTOOYBKNQG-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.99
Rot. Bonds6

About methyl 2-(aminomethyl)-3-(2,5-dimethoxyphenyl)propanoate

methyl 2-(aminomethyl)-3-(2,5-dimethoxyphenyl)propanoate (PubChem CID 43148171) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-3-(2,5-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-3-(2,5-dimethoxyphenyl)propanoate
PubChem CID43148171
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namemethyl 2-(aminomethyl)-3-(2,5-dimethoxyphenyl)propanoate
SMILESCOC(=O)C(CN)Cc1cc(OC)ccc1OC
InChIInChI=1S/C13H19NO4/c1-16-11-4-5-12(17-2)9(7-11)6-10(8-14)13(15)18-3/h4-5,7,10H,6,8,14H2,1-3H3
InChIKeyRZUVMTOOYBKNQG-UHFFFAOYSA-N
XLogP0.99
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2,5-dimethoxyphenyl)methyl]pentanoic acid
CID 84752870
ethyl 2-amino-3-(2,5-dimethoxyphenyl)propanoate
CID 4284804
dimethyl 2-[[2-(aminomethyl)-4-methoxyphenyl]methyl]butanedioate
CID 54445606
1-N,4-N-bis[(2,5-dimethoxyphenyl)methyl]benzene-1,4-dicarboxamide
CID 46542093
(2R)-2-(aminomethyl)-3-(5-chloro-2-methoxyphenyl)propanamide
CID 141153245
2-(2,5-dimethoxyphenyl)-N-methoxyacetamide
CID 78829398
2-(aminomethyl)-7-(2,5-dimethoxyphenyl)-4-methylheptanoic acid
CID 69269674
3-bromo-4-(2,5-dimethoxyphenyl)butanoic acid
CID 82351985
(2S)-3-(2,5-dimethoxyphenyl)-2-propan-2-yloxypropanoic acid
CID 100546355
4-amino-N-[2-(2,5-dimethoxyphenyl)ethyl]-3-methoxybutanamide
CID 120587964
1-(2,5-dimethoxyphenyl)-4-methylpentan-2-amine
CID 62755079
methyl 2-(aminomethyl)-3-(2,3-difluorophenyl)propanoate
CID 63669742

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-3-(2,5-dimethoxyphenyl)propanoate?
The IUPAC name of methyl 2-(aminomethyl)-3-(2,5-dimethoxyphenyl)propanoate (CID 43148171) is methyl 2-(aminomethyl)-3-(2,5-dimethoxyphenyl)propanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-3-(2,5-dimethoxyphenyl)propanoate?
The canonical SMILES for methyl 2-(aminomethyl)-3-(2,5-dimethoxyphenyl)propanoate is COC(=O)C(CN)Cc1cc(OC)ccc1OC.
What is the InChIKey of methyl 2-(aminomethyl)-3-(2,5-dimethoxyphenyl)propanoate?
The InChIKey is RZUVMTOOYBKNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-16-11-4-5-12(17-2)9(7-11)6-10(8-14)13(15)18-3/h4-5,7,10H,6,8,14H2,1-3H3.
What are the key properties of methyl 2-(aminomethyl)-3-(2,5-dimethoxyphenyl)propanoate?
methyl 2-(aminomethyl)-3-(2,5-dimethoxyphenyl)propanoate has a molecular weight of 253.30 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-3-(2,5-dimethoxyphenyl)propanoate is sourced from PubChem (CID 43148171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).