[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-(2-ethoxyphenoxy)phenyl]methanone

C20H24N2O3 — CID 124611885

IUPAC[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-(2-ethoxyphenoxy)phenyl]methanone
SMILESCCOc1ccccc1Oc1ccccc1C(=O)N1CC[C@@H](CN)C1
InChIInChI=1S/C20H24N2O3/c1-2-24-18-9-5-6-10-19(18)25-17-8-4-3-7-16(17)20(23)22-12-11-15(13-21)14-22/h3-10,15H,2,11-14,21H2,1H3/t15-/m0/s1
InChIKeyKRHVGJNQELUDDL-HNNXBMFYSA-N
MW340.42 g/mol
LogP3.30
Rot. Bonds6

About [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-(2-ethoxyphenoxy)phenyl]methanone

[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-(2-ethoxyphenoxy)phenyl]methanone (PubChem CID 124611885) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-(2-ethoxyphenoxy)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-(2-ethoxyphenoxy)phenyl]methanone
PubChem CID124611885
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-(2-ethoxyphenoxy)phenyl]methanone
SMILESCCOc1ccccc1Oc1ccccc1C(=O)N1CC[C@@H](CN)C1
InChIInChI=1S/C20H24N2O3/c1-2-24-18-9-5-6-10-19(18)25-17-8-4-3-7-16(17)20(23)22-12-11-15(13-21)14-22/h3-10,15H,2,11-14,21H2,1H3/t15-/m0/s1
InChIKeyKRHVGJNQELUDDL-HNNXBMFYSA-N
XLogP3.30
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-ethoxyphenoxy)phenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124613165
[4-(3-aminopropoxy)piperidin-1-yl]-[2-(2-ethoxyphenoxy)phenyl]methanone;hydrochloride
CID 119663930
1-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]ethanone
CID 119483313
(2-ethoxyphenyl)-[3-[[4-(4-fluorophenyl)phenoxy]methyl]pyrrolidin-1-yl]methanone
CID 67405945
[3-(aminomethyl)pyrrolidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 62069454
[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-(2-ethoxyphenyl)methanone
CID 121022721
[2-(3-aminopyrrolidine-1-carbonyl)phenyl]-(3,4-diethoxyphenyl)methanone
CID 122147673
[3-(2-chloroethyl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 63395748
[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 129367623
(2-ethoxyphenyl)-[3-ethyl-4-(methylamino)piperidin-1-yl]methanone
CID 114506351
[3-(aminomethyl)piperidin-1-yl]-(3,4-diethoxyphenyl)methanone;hydrochloride
CID 119464837
[3-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone
CID 119484913

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-(2-ethoxyphenoxy)phenyl]methanone?
The IUPAC name of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-(2-ethoxyphenoxy)phenyl]methanone (CID 124611885) is [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-(2-ethoxyphenoxy)phenyl]methanone.
What is the SMILES notation for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-(2-ethoxyphenoxy)phenyl]methanone?
The canonical SMILES for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-(2-ethoxyphenoxy)phenyl]methanone is CCOc1ccccc1Oc1ccccc1C(=O)N1CC[C@@H](CN)C1.
What is the InChIKey of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-(2-ethoxyphenoxy)phenyl]methanone?
The InChIKey is KRHVGJNQELUDDL-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-2-24-18-9-5-6-10-19(18)25-17-8-4-3-7-16(17)20(23)22-12-11-15(13-21)14-22/h3-10,15H,2,11-14,21H2,1H3/t15-/m0/s1.
What are the key properties of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-(2-ethoxyphenoxy)phenyl]methanone?
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-(2-ethoxyphenoxy)phenyl]methanone has a molecular weight of 340.42 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-(2-ethoxyphenoxy)phenyl]methanone is sourced from PubChem (CID 124611885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).