1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one;hydrochloride

C16H25ClN2O — CID 120607621

IUPAC1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one;hydrochloride
SMILESCCC(C(=O)N1CCCC1CNC)c1ccccc1.Cl
InChIInChI=1S/C16H24N2O.ClH/c1-3-15(13-8-5-4-6-9-13)16(19)18-11-7-10-14(18)12-17-2;/h4-6,8-9,14-15,17H,3,7,10-12H2,1-2H3;1H
InChIKeyTXZCFEKUSKFVDJ-UHFFFAOYSA-N
MW296.84 g/mol
LogP2.81
Rot. Bonds5

About 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one;hydrochloride

1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one;hydrochloride (PubChem CID 120607621) has the molecular formula C16H25ClN2O and a molecular weight of 296.84 g/mol. Its IUPAC name is 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one;hydrochloride
PubChem CID120607621
Molecular FormulaC16H25ClN2O
Molecular Weight296.84 g/mol
Exact Mass296.17
IUPAC Name1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one;hydrochloride
SMILESCCC(C(=O)N1CCCC1CNC)c1ccccc1.Cl
InChIInChI=1S/C16H24N2O.ClH/c1-3-15(13-8-5-4-6-9-13)16(19)18-11-7-10-14(18)12-17-2;/h4-6,8-9,14-15,17H,3,7,10-12H2,1-2H3;1H
InChIKeyTXZCFEKUSKFVDJ-UHFFFAOYSA-N
XLogP2.81
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.84
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(3-chloropropyl)pyrrolidin-1-yl]-2-phenylbutan-1-one
CID 63396407
3-[1-(2-phenylbutanoyl)piperidin-2-yl]propanoic acid
CID 120606666
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one
CID 63264037
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-pyridin-3-ylpropan-1-one
CID 119649334
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-thiophen-2-ylpropan-1-one;hydrochloride
CID 119649918
N-methyl-1-(2-phenylbutanoyl)piperidine-4-carboxamide
CID 43064111
3-(2-fluorophenyl)-2-methyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119651746
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 81483948
1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 124569777
1-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-2-phenylbutan-1-one
CID 103352210
(2S)-2-(2-bromophenoxy)-1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 124685117
1-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2-phenylbutan-1-one;hydrochloride
CID 120613580

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one;hydrochloride?
The IUPAC name of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one;hydrochloride (CID 120607621) is 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one;hydrochloride?
The canonical SMILES for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one;hydrochloride is CCC(C(=O)N1CCCC1CNC)c1ccccc1.Cl.
What is the InChIKey of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one;hydrochloride?
The InChIKey is TXZCFEKUSKFVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O.ClH/c1-3-15(13-8-5-4-6-9-13)16(19)18-11-7-10-14(18)12-17-2;/h4-6,8-9,14-15,17H,3,7,10-12H2,1-2H3;1H.
What are the key properties of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one;hydrochloride?
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one;hydrochloride has a molecular weight of 296.84 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one;hydrochloride is sourced from PubChem (CID 120607621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).