1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-methoxyphenyl)-2-methylpropan-1-one;hydrochloride

C17H27ClN2O2 — CID 120804684

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-methoxyphenyl)-2-methylpropan-1-one;hydrochloride
SMILESCOc1ccccc1C(C)(C)C(=O)N1CCC(C)(CN)C1.Cl
InChIInChI=1S/C17H26N2O2.ClH/c1-16(2,13-7-5-6-8-14(13)21-4)15(20)19-10-9-17(3,11-18)12-19;/h5-8H,9-12,18H2,1-4H3;1H
InChIKeyIAGFXFZPXMYFBL-UHFFFAOYSA-N
MW326.87 g/mol
LogP2.59
Rot. Bonds4

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-methoxyphenyl)-2-methylpropan-1-one;hydrochloride

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-methoxyphenyl)-2-methylpropan-1-one;hydrochloride (PubChem CID 120804684) has the molecular formula C17H27ClN2O2 and a molecular weight of 326.87 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-methoxyphenyl)-2-methylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-methoxyphenyl)-2-methylpropan-1-one;hydrochloride
PubChem CID120804684
Molecular FormulaC17H27ClN2O2
Molecular Weight326.87 g/mol
Exact Mass326.18
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-methoxyphenyl)-2-methylpropan-1-one;hydrochloride
SMILESCOc1ccccc1C(C)(C)C(=O)N1CCC(C)(CN)C1.Cl
InChIInChI=1S/C17H26N2O2.ClH/c1-16(2,13-7-5-6-8-14(13)21-4)15(20)19-10-9-17(3,11-18)12-19;/h5-8H,9-12,18H2,1-4H3;1H
InChIKeyIAGFXFZPXMYFBL-UHFFFAOYSA-N
XLogP2.59
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 120809711
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-chlorophenyl)-2-methylpropan-1-one;hydrochloride
CID 120805682
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 107159956
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 120808466
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(2-tert-butylphenyl)methanone
CID 107160173
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone;hydrochloride
CID 120806090
1-[6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(2-methoxyphenyl)-2-methylpropan-1-one
CID 128978656
1-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(2-methoxyphenyl)-2-methylpropan-1-one
CID 129486293
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 120806079
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-propan-2-yloxyphenyl)methanone
CID 120804729
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4,5-dichloro-2-methoxyphenyl)methanone;hydrochloride
CID 120806234
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methanone
CID 120804131

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-methoxyphenyl)-2-methylpropan-1-one;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-methoxyphenyl)-2-methylpropan-1-one;hydrochloride (CID 120804684) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-methoxyphenyl)-2-methylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-methoxyphenyl)-2-methylpropan-1-one;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-methoxyphenyl)-2-methylpropan-1-one;hydrochloride is COc1ccccc1C(C)(C)C(=O)N1CCC(C)(CN)C1.Cl.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-methoxyphenyl)-2-methylpropan-1-one;hydrochloride?
The InChIKey is IAGFXFZPXMYFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2.ClH/c1-16(2,13-7-5-6-8-14(13)21-4)15(20)19-10-9-17(3,11-18)12-19;/h5-8H,9-12,18H2,1-4H3;1H.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-methoxyphenyl)-2-methylpropan-1-one;hydrochloride?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-methoxyphenyl)-2-methylpropan-1-one;hydrochloride has a molecular weight of 326.87 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-methoxyphenyl)-2-methylpropan-1-one;hydrochloride is sourced from PubChem (CID 120804684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).