2-[4-(aminomethyl)phenoxy]acetic acid;ethane;piperidine-4-carboxylic acid

C17H28N2O5 — CID 143289361

IUPAC2-[4-(aminomethyl)phenoxy]acetic acid;ethane;piperidine-4-carboxylic acid
SMILESCC.NCc1ccc(OCC(=O)O)cc1.O=C(O)C1CCNCC1
InChIInChI=1S/C9H11NO3.C6H11NO2.C2H6/c10-5-7-1-3-8(4-2-7)13-6-9(11)12;8-6(9)5-1-3-7-4-2-5;1-2/h1-4H,5-6,10H2,(H,11,12);5,7H,1-4H2,(H,8,9);1-2H3
InChIKeyONGLKJNDVABBIU-UHFFFAOYSA-N
MW340.42 g/mol
LogP1.71
Rot. Bonds5

About 2-[4-(aminomethyl)phenoxy]acetic acid;ethane;piperidine-4-carboxylic acid

2-[4-(aminomethyl)phenoxy]acetic acid;ethane;piperidine-4-carboxylic acid (PubChem CID 143289361) has the molecular formula C17H28N2O5 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-[4-(aminomethyl)phenoxy]acetic acid;ethane;piperidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(aminomethyl)phenoxy]acetic acid;ethane;piperidine-4-carboxylic acid
PubChem CID143289361
Molecular FormulaC17H28N2O5
Molecular Weight340.42 g/mol
Exact Mass340.20
IUPAC Name2-[4-(aminomethyl)phenoxy]acetic acid;ethane;piperidine-4-carboxylic acid
SMILESCC.NCc1ccc(OCC(=O)O)cc1.O=C(O)C1CCNCC1
InChIInChI=1S/C9H11NO3.C6H11NO2.C2H6/c10-5-7-1-3-8(4-2-7)13-6-9(11)12;8-6(9)5-1-3-7-4-2-5;1-2/h1-4H,5-6,10H2,(H,11,12);5,7H,1-4H2,(H,8,9);1-2H3
InChIKeyONGLKJNDVABBIU-UHFFFAOYSA-N
XLogP1.71
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)phenoxy]acetic acid;ethane;piperidine-4-carboxylic acid?
The IUPAC name of 2-[4-(aminomethyl)phenoxy]acetic acid;ethane;piperidine-4-carboxylic acid (CID 143289361) is 2-[4-(aminomethyl)phenoxy]acetic acid;ethane;piperidine-4-carboxylic acid.
What is the SMILES notation for 2-[4-(aminomethyl)phenoxy]acetic acid;ethane;piperidine-4-carboxylic acid?
The canonical SMILES for 2-[4-(aminomethyl)phenoxy]acetic acid;ethane;piperidine-4-carboxylic acid is CC.NCc1ccc(OCC(=O)O)cc1.O=C(O)C1CCNCC1.
What is the InChIKey of 2-[4-(aminomethyl)phenoxy]acetic acid;ethane;piperidine-4-carboxylic acid?
The InChIKey is ONGLKJNDVABBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3.C6H11NO2.C2H6/c10-5-7-1-3-8(4-2-7)13-6-9(11)12;8-6(9)5-1-3-7-4-2-5;1-2/h1-4H,5-6,10H2,(H,11,12);5,7H,1-4H2,(H,8,9);1-2H3.
What are the key properties of 2-[4-(aminomethyl)phenoxy]acetic acid;ethane;piperidine-4-carboxylic acid?
2-[4-(aminomethyl)phenoxy]acetic acid;ethane;piperidine-4-carboxylic acid has a molecular weight of 340.42 g/mol, XLogP of 1.71, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)phenoxy]acetic acid;ethane;piperidine-4-carboxylic acid is sourced from PubChem (CID 143289361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).