2-(aminomethyl)-4-(2,3,6-trimethoxyphenyl)pentanoic acid

C15H23NO5 — CID 69267216

IUPAC2-(aminomethyl)-4-(2,3,6-trimethoxyphenyl)pentanoic acid
SMILESCOc1ccc(OC)c(C(C)CC(CN)C(=O)O)c1OC
InChIInChI=1S/C15H23NO5/c1-9(7-10(8-16)15(17)18)13-11(19-2)5-6-12(20-3)14(13)21-4/h5-6,9-10H,7-8,16H2,1-4H3,(H,17,18)
InChIKeyPARQTTNVBOTOLH-UHFFFAOYSA-N
MW297.35 g/mol
LogP1.87
Rot. Bonds8

About 2-(aminomethyl)-4-(2,3,6-trimethoxyphenyl)pentanoic acid

2-(aminomethyl)-4-(2,3,6-trimethoxyphenyl)pentanoic acid (PubChem CID 69267216) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-(aminomethyl)-4-(2,3,6-trimethoxyphenyl)pentanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-4-(2,3,6-trimethoxyphenyl)pentanoic acid
PubChem CID69267216
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Name2-(aminomethyl)-4-(2,3,6-trimethoxyphenyl)pentanoic acid
SMILESCOc1ccc(OC)c(C(C)CC(CN)C(=O)O)c1OC
InChIInChI=1S/C15H23NO5/c1-9(7-10(8-16)15(17)18)13-11(19-2)5-6-12(20-3)14(13)21-4/h5-6,9-10H,7-8,16H2,1-4H3,(H,17,18)
InChIKeyPARQTTNVBOTOLH-UHFFFAOYSA-N
XLogP1.87
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(aminomethyl)-4-(2,4-dimethoxyphenyl)pentanoic acid
CID 69271867
2-(aminomethyl)-5-(2,5-dimethoxyphenyl)-4-methylhexanoic acid
CID 69267988
2-(aminomethyl)-7-(2,5-dimethoxyphenyl)-4-methylheptanoic acid
CID 69269674
2-(aminomethyl)-4-(2-hydroxyphenyl)pentanoic acid
CID 69269941
ethyl 2-hydroxy-2-(2,3,6-trimethoxyphenyl)acetate
CID 117428823
2-(6-fluoro-2,3-dimethoxyphenyl)propanoic acid
CID 117328473
2-(aminomethyl)-4-methyl-6-(2,3,6-triethoxyphenyl)hexanoic acid
CID 69269613
2-(6-ethyl-2,3-dimethoxyphenyl)-2-hydroxyacetic acid
CID 117352963
N-(1-aminopropan-2-yl)-2,3,4-trimethoxy-N-methylbenzamide
CID 104556591
2-(aminomethyl)-3-(4-methoxy-3-methylphenyl)propanoic acid
CID 62133714
3-amino-2-(2-methoxynaphthalen-1-yl)propanoic acid
CID 117364728
2-(2-ethoxy-3,4-dimethoxyphenyl)propan-1-amine
CID 117351336

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-(2,3,6-trimethoxyphenyl)pentanoic acid?
The IUPAC name of 2-(aminomethyl)-4-(2,3,6-trimethoxyphenyl)pentanoic acid (CID 69267216) is 2-(aminomethyl)-4-(2,3,6-trimethoxyphenyl)pentanoic acid.
What is the SMILES notation for 2-(aminomethyl)-4-(2,3,6-trimethoxyphenyl)pentanoic acid?
The canonical SMILES for 2-(aminomethyl)-4-(2,3,6-trimethoxyphenyl)pentanoic acid is COc1ccc(OC)c(C(C)CC(CN)C(=O)O)c1OC.
What is the InChIKey of 2-(aminomethyl)-4-(2,3,6-trimethoxyphenyl)pentanoic acid?
The InChIKey is PARQTTNVBOTOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5/c1-9(7-10(8-16)15(17)18)13-11(19-2)5-6-12(20-3)14(13)21-4/h5-6,9-10H,7-8,16H2,1-4H3,(H,17,18).
What are the key properties of 2-(aminomethyl)-4-(2,3,6-trimethoxyphenyl)pentanoic acid?
2-(aminomethyl)-4-(2,3,6-trimethoxyphenyl)pentanoic acid has a molecular weight of 297.35 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-(2,3,6-trimethoxyphenyl)pentanoic acid is sourced from PubChem (CID 69267216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).