1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone;hydrochloride

C21H27ClN2O3 — CID 119538911

IUPAC1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone;hydrochloride
SMILESCNCC1CCN(C(=O)COc2ccc(OCc3ccccc3)cc2)C1.Cl
InChIInChI=1S/C21H26N2O3.ClH/c1-22-13-18-11-12-23(14-18)21(24)16-26-20-9-7-19(8-10-20)25-15-17-5-3-2-4-6-17;/h2-10,18,22H,11-16H2,1H3;1H
InChIKeyCTLMNENRFJTRET-UHFFFAOYSA-N
MW390.91 g/mol
LogP3.13
Rot. Bonds8

About 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone;hydrochloride

1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone;hydrochloride (PubChem CID 119538911) has the molecular formula C21H27ClN2O3 and a molecular weight of 390.91 g/mol. Its IUPAC name is 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone;hydrochloride
PubChem CID119538911
Molecular FormulaC21H27ClN2O3
Molecular Weight390.91 g/mol
Exact Mass390.17
IUPAC Name1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone;hydrochloride
SMILESCNCC1CCN(C(=O)COc2ccc(OCc3ccccc3)cc2)C1.Cl
InChIInChI=1S/C21H26N2O3.ClH/c1-22-13-18-11-12-23(14-18)21(24)16-26-20-9-7-19(8-10-20)25-15-17-5-3-2-4-6-17;/h2-10,18,22H,11-16H2,1H3;1H
InChIKeyCTLMNENRFJTRET-UHFFFAOYSA-N
XLogP3.13
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone;hydrochloride
CID 119644698
2-(4-fluorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119538325
2-(4-fluorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119538326
2-(4-chlorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 63263451
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-yloxyphenoxy)ethanone;dihydrochloride
CID 119538496
1-[3-[4-(methylaminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone;hydrochloride
CID 119543096
1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylmethoxyethanone;hydrochloride
CID 119396606
1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 124613081
1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylmethoxyethanone
CID 119396607
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylethanone
CID 55168474
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119260619
2-(3,4-dichlorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 124612707

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone;hydrochloride?
The IUPAC name of 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone;hydrochloride (CID 119538911) is 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone;hydrochloride.
What is the SMILES notation for 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone;hydrochloride?
The canonical SMILES for 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone;hydrochloride is CNCC1CCN(C(=O)COc2ccc(OCc3ccccc3)cc2)C1.Cl.
What is the InChIKey of 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone;hydrochloride?
The InChIKey is CTLMNENRFJTRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3.ClH/c1-22-13-18-11-12-23(14-18)21(24)16-26-20-9-7-19(8-10-20)25-15-17-5-3-2-4-6-17;/h2-10,18,22H,11-16H2,1H3;1H.
What are the key properties of 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone;hydrochloride?
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone;hydrochloride has a molecular weight of 390.91 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone;hydrochloride is sourced from PubChem (CID 119538911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).