1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-ethylphenoxy)ethanone

C21H26N2O2 — CID 120744914

IUPAC1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-ethylphenoxy)ethanone
SMILESCCc1ccc(OCC(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C21H26N2O2/c1-2-16-8-10-19(11-9-16)25-15-21(24)23-13-18(12-22)20(14-23)17-6-4-3-5-7-17/h3-11,18,20H,2,12-15,22H2,1H3/t18-,20+/m1/s1
InChIKeyGSYLJMVXGFPFLV-QUCCMNQESA-N
MW338.45 g/mol
LogP2.83
Rot. Bonds6

About 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-ethylphenoxy)ethanone

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-ethylphenoxy)ethanone (PubChem CID 120744914) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-ethylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-ethylphenoxy)ethanone
PubChem CID120744914
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-ethylphenoxy)ethanone
SMILESCCc1ccc(OCC(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C21H26N2O2/c1-2-16-8-10-19(11-9-16)25-15-21(24)23-13-18(12-22)20(14-23)17-6-4-3-5-7-17/h3-11,18,20H,2,12-15,22H2,1H3/t18-,20+/m1/s1
InChIKeyGSYLJMVXGFPFLV-QUCCMNQESA-N
XLogP2.83
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(2-ethylphenoxy)ethanone
CID 120745475
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-chloro-4-fluorophenoxy)ethanone
CID 120744738
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone
CID 120742673
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione;hydrochloride
CID 120744371
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone
CID 120743754
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-propoxyethanone;hydrochloride
CID 120742989
ethyl 2-[4-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]phenoxy]acetate
CID 120769240
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-[4-(2-methoxyethyl)phenoxy]butan-1-one
CID 120742966
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methoxyphenoxy)propan-1-one;hydrochloride
CID 120743235
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone;hydrochloride
CID 120743237
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-pentoxyethanone;hydrochloride
CID 120743551
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 120744952

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-ethylphenoxy)ethanone?
The IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-ethylphenoxy)ethanone (CID 120744914) is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-ethylphenoxy)ethanone.
What is the SMILES notation for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-ethylphenoxy)ethanone?
The canonical SMILES for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-ethylphenoxy)ethanone is CCc1ccc(OCC(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1.
What is the InChIKey of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-ethylphenoxy)ethanone?
The InChIKey is GSYLJMVXGFPFLV-QUCCMNQESA-N. The full InChI is InChI=1S/C21H26N2O2/c1-2-16-8-10-19(11-9-16)25-15-21(24)23-13-18(12-22)20(14-23)17-6-4-3-5-7-17/h3-11,18,20H,2,12-15,22H2,1H3/t18-,20+/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-ethylphenoxy)ethanone?
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-ethylphenoxy)ethanone has a molecular weight of 338.45 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-ethylphenoxy)ethanone is sourced from PubChem (CID 120744914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).