3-(2-methoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride

C17H27ClN2O2 — CID 119539238

IUPAC3-(2-methoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
SMILESCNCC1CCN(C(=O)CC(C)c2ccccc2OC)C1.Cl
InChIInChI=1S/C17H26N2O2.ClH/c1-13(15-6-4-5-7-16(15)21-3)10-17(20)19-9-8-14(12-19)11-18-2;/h4-7,13-14,18H,8-12H2,1-3H3;1H
InChIKeyCWKKEWQOUKHXDL-UHFFFAOYSA-N
MW326.87 g/mol
LogP2.68
Rot. Bonds6

About 3-(2-methoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride

3-(2-methoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride (PubChem CID 119539238) has the molecular formula C17H27ClN2O2 and a molecular weight of 326.87 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
PubChem CID119539238
Molecular FormulaC17H27ClN2O2
Molecular Weight326.87 g/mol
Exact Mass326.18
IUPAC Name3-(2-methoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
SMILESCNCC1CCN(C(=O)CC(C)c2ccccc2OC)C1.Cl
InChIInChI=1S/C17H26N2O2.ClH/c1-13(15-6-4-5-7-16(15)21-3)10-17(20)19-9-8-14(12-19)11-18-2;/h4-7,13-14,18H,8-12H2,1-3H3;1H
InChIKeyCWKKEWQOUKHXDL-UHFFFAOYSA-N
XLogP2.68
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(methylaminomethyl)piperidin-1-yl]-3-(2-methylphenyl)butan-1-one;hydrochloride
CID 119543597
2-(2,6-dimethoxyphenyl)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 124613050
[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-(2-methylphenyl)-3-oxopropyl]urea;hydrochloride
CID 119538615
4,4,4-trifluoro-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylbutan-1-one;hydrochloride
CID 119540328
2-(2,6-dimethoxyphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119545416
2-[(2R)-4-[(3S)-3-(2-methoxyphenyl)butanoyl]morpholin-2-yl]acetic acid
CID 125132179
(2-methoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63248507
(2S)-4-[(3S)-3-(2-methoxyphenyl)butanoyl]morpholine-2-carboxylic acid
CID 125151293
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylethanone
CID 55168474
1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one
CID 124613138
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119260619
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 119541516

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 3-(2-methoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride (CID 119539238) is 3-(2-methoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 3-(2-methoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 3-(2-methoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride is CNCC1CCN(C(=O)CC(C)c2ccccc2OC)C1.Cl.
What is the InChIKey of 3-(2-methoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride?
The InChIKey is CWKKEWQOUKHXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2.ClH/c1-13(15-6-4-5-7-16(15)21-3)10-17(20)19-9-8-14(12-19)11-18-2;/h4-7,13-14,18H,8-12H2,1-3H3;1H.
What are the key properties of 3-(2-methoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride?
3-(2-methoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride has a molecular weight of 326.87 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 119539238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).