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

C17H27ClN2O2 — CID 119651265

IUPAC3-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
SMILESCNCC1CCCN1C(=O)CC(C)c1cccc(OC)c1.Cl
InChIInChI=1S/C17H26N2O2.ClH/c1-13(14-6-4-8-16(11-14)21-3)10-17(20)19-9-5-7-15(19)12-18-2;/h4,6,8,11,13,15,18H,5,7,9-10,12H2,1-3H3;1H
InChIKeyNPICCRJTSUXZOO-UHFFFAOYSA-N
MW326.87 g/mol
LogP2.82
Rot. Bonds6

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

3-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride (PubChem CID 119651265) has the molecular formula C17H27ClN2O2 and a molecular weight of 326.87 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
PubChem CID119651265
Molecular FormulaC17H27ClN2O2
Molecular Weight326.87 g/mol
Exact Mass326.18
IUPAC Name3-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
SMILESCNCC1CCCN1C(=O)CC(C)c1cccc(OC)c1.Cl
InChIInChI=1S/C17H26N2O2.ClH/c1-13(14-6-4-8-16(11-14)21-3)10-17(20)19-9-5-7-15(19)12-18-2;/h4,6,8,11,13,15,18H,5,7,9-10,12H2,1-3H3;1H
InChIKeyNPICCRJTSUXZOO-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)butan-1-one
CID 97018474
3-(3-fluorophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119649913
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
CID 119648935
(2R)-1-[(3R)-3-(3-methoxyphenyl)butanoyl]pyrrolidine-2-carboxylic acid
CID 124688281
2-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 81484743
3-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one
CID 126789943
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(3-methoxyphenyl)butan-1-one;hydrochloride
CID 119624500
4-(2-methoxyphenyl)-3-methyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119648867
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methoxyphenyl)butan-1-one
CID 119595798
2-(4-methoxyphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119651488
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)butan-1-one
CID 119632279
1-[3-(3-methoxyphenyl)butanoyl]piperidine-4-carboxamide
CID 110675703

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 3-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride (CID 119651265) is 3-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 3-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 3-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride is CNCC1CCCN1C(=O)CC(C)c1cccc(OC)c1.Cl.
What is the InChIKey of 3-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride?
The InChIKey is NPICCRJTSUXZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2.ClH/c1-13(14-6-4-8-16(11-14)21-3)10-17(20)19-9-5-7-15(19)12-18-2;/h4,6,8,11,13,15,18H,5,7,9-10,12H2,1-3H3;1H.
What are the key properties of 3-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride?
3-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride has a molecular weight of 326.87 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 119651265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).