1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone;hydrochloride

C15H23ClN2O2 — CID 119633334

IUPAC1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone;hydrochloride
SMILESCc1ccc(C)c(OCC(=O)N2CCCC2CN)c1.Cl
InChIInChI=1S/C15H22N2O2.ClH/c1-11-5-6-12(2)14(8-11)19-10-15(18)17-7-3-4-13(17)9-16;/h5-6,8,13H,3-4,7,9-10,16H2,1-2H3;1H
InChIKeyCWTKFUBHKUTMQJ-UHFFFAOYSA-N
MW298.81 g/mol
LogP2.05
Rot. Bonds4

About 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone;hydrochloride

1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone;hydrochloride (PubChem CID 119633334) has the molecular formula C15H23ClN2O2 and a molecular weight of 298.81 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone;hydrochloride
PubChem CID119633334
Molecular FormulaC15H23ClN2O2
Molecular Weight298.81 g/mol
Exact Mass298.14
IUPAC Name1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone;hydrochloride
SMILESCc1ccc(C)c(OCC(=O)N2CCCC2CN)c1.Cl
InChIInChI=1S/C15H22N2O2.ClH/c1-11-5-6-12(2)14(8-11)19-10-15(18)17-7-3-4-13(17)9-16;/h5-6,8,13H,3-4,7,9-10,16H2,1-2H3;1H
InChIKeyCWTKFUBHKUTMQJ-UHFFFAOYSA-N
XLogP2.05
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 119633335
1-[2-(aminomethyl)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone;hydrochloride
CID 119467089
1-[2-(aminomethyl)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 119467090
1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one
CID 124696648
2-(2,4-dimethylphenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79030302
tert-butyl (2S)-2-[(2S)-1-[2-(2,5-dimethylphenoxy)acetyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 52511461
1-[2-(aminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride
CID 119468976
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-1-one;hydrochloride
CID 119631733
1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone
CID 124592670
2-(2,4-dimethylphenoxy)-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43421409
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 124611763
2-(2,4-dimethylphenoxy)-1-(2-ethylpiperidin-1-yl)ethanone
CID 112977889

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone;hydrochloride?
The IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone;hydrochloride (CID 119633334) is 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone;hydrochloride.
What is the SMILES notation for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone;hydrochloride?
The canonical SMILES for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone;hydrochloride is Cc1ccc(C)c(OCC(=O)N2CCCC2CN)c1.Cl.
What is the InChIKey of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone;hydrochloride?
The InChIKey is CWTKFUBHKUTMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2.ClH/c1-11-5-6-12(2)14(8-11)19-10-15(18)17-7-3-4-13(17)9-16;/h5-6,8,13H,3-4,7,9-10,16H2,1-2H3;1H.
What are the key properties of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone;hydrochloride?
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone;hydrochloride has a molecular weight of 298.81 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone;hydrochloride is sourced from PubChem (CID 119633334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).