2-[1-[3-(aminomethyl)pentan-3-yloxy]ethyl]-1-phenylcyclopentane-1-carboxylic acid

C20H31NO3 — CID 70149552

IUPAC2-[1-[3-(aminomethyl)pentan-3-yloxy]ethyl]-1-phenylcyclopentane-1-carboxylic acid
SMILESCCC(CC)(CN)OC(C)C1CCCC1(C(=O)O)c1ccccc1
InChIInChI=1S/C20H31NO3/c1-4-19(5-2,14-21)24-15(3)17-12-9-13-20(17,18(22)23)16-10-7-6-8-11-16/h6-8,10-11,15,17H,4-5,9,12-14,21H2,1-3H3,(H,22,23)
InChIKeyWSGROEMWLKOZCX-UHFFFAOYSA-N
MW333.47 g/mol
LogP3.73
Rot. Bonds8

About 2-[1-[3-(aminomethyl)pentan-3-yloxy]ethyl]-1-phenylcyclopentane-1-carboxylic acid

2-[1-[3-(aminomethyl)pentan-3-yloxy]ethyl]-1-phenylcyclopentane-1-carboxylic acid (PubChem CID 70149552) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is 2-[1-[3-(aminomethyl)pentan-3-yloxy]ethyl]-1-phenylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[1-[3-(aminomethyl)pentan-3-yloxy]ethyl]-1-phenylcyclopentane-1-carboxylic acid
PubChem CID70149552
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name2-[1-[3-(aminomethyl)pentan-3-yloxy]ethyl]-1-phenylcyclopentane-1-carboxylic acid
SMILESCCC(CC)(CN)OC(C)C1CCCC1(C(=O)O)c1ccccc1
InChIInChI=1S/C20H31NO3/c1-4-19(5-2,14-21)24-15(3)17-12-9-13-20(17,18(22)23)16-10-7-6-8-11-16/h6-8,10-11,15,17H,4-5,9,12-14,21H2,1-3H3,(H,22,23)
InChIKeyWSGROEMWLKOZCX-UHFFFAOYSA-N
XLogP3.73
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(aminomethyl)pentan-3-yloxy]ethyl]-1-phenylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-[1-[3-(aminomethyl)pentan-3-yloxy]ethyl]-1-phenylcyclopentane-1-carboxylic acid (CID 70149552) is 2-[1-[3-(aminomethyl)pentan-3-yloxy]ethyl]-1-phenylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[1-[3-(aminomethyl)pentan-3-yloxy]ethyl]-1-phenylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[1-[3-(aminomethyl)pentan-3-yloxy]ethyl]-1-phenylcyclopentane-1-carboxylic acid is CCC(CC)(CN)OC(C)C1CCCC1(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[1-[3-(aminomethyl)pentan-3-yloxy]ethyl]-1-phenylcyclopentane-1-carboxylic acid?
The InChIKey is WSGROEMWLKOZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-4-19(5-2,14-21)24-15(3)17-12-9-13-20(17,18(22)23)16-10-7-6-8-11-16/h6-8,10-11,15,17H,4-5,9,12-14,21H2,1-3H3,(H,22,23).
What are the key properties of 2-[1-[3-(aminomethyl)pentan-3-yloxy]ethyl]-1-phenylcyclopentane-1-carboxylic acid?
2-[1-[3-(aminomethyl)pentan-3-yloxy]ethyl]-1-phenylcyclopentane-1-carboxylic acid has a molecular weight of 333.47 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(aminomethyl)pentan-3-yloxy]ethyl]-1-phenylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 70149552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).