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

C18H29ClN2O — CID 119539357

IUPAC2-benzyl-3-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
SMILESCNCC1CCN(C(=O)C(Cc2ccccc2)C(C)C)C1.Cl
InChIInChI=1S/C18H28N2O.ClH/c1-14(2)17(11-15-7-5-4-6-8-15)18(21)20-10-9-16(13-20)12-19-3;/h4-8,14,16-17,19H,9-13H2,1-3H3;1H
InChIKeyLLYWMLBDXXGOAG-UHFFFAOYSA-N
MW324.90 g/mol
LogP2.99
Rot. Bonds6

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

2-benzyl-3-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride (PubChem CID 119539357) has the molecular formula C18H29ClN2O and a molecular weight of 324.90 g/mol. Its IUPAC name is 2-benzyl-3-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name2-benzyl-3-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
PubChem CID119539357
Molecular FormulaC18H29ClN2O
Molecular Weight324.90 g/mol
Exact Mass324.20
IUPAC Name2-benzyl-3-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
SMILESCNCC1CCN(C(=O)C(Cc2ccccc2)C(C)C)C1.Cl
InChIInChI=1S/C18H28N2O.ClH/c1-14(2)17(11-15-7-5-4-6-8-15)18(21)20-10-9-16(13-20)12-19-3;/h4-8,14,16-17,19H,9-13H2,1-3H3;1H
InChIKeyLLYWMLBDXXGOAG-UHFFFAOYSA-N
XLogP2.99
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.90
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-benzyl-3-methylbutan-1-one
CID 119484206
1-(3-aminopiperidin-1-yl)-2-benzyl-3-methylbutan-1-one;hydrochloride
CID 119378254
2-benzylsulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119539076
2-(4-benzylpiperidin-1-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;dihydrochloride
CID 119540343
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylethanone
CID 55168474
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one
CID 63264037
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119260619
N-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-phenylacetamide
CID 119539209
3-methyl-N-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;hydrochloride
CID 119539222
2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-phenoxybutan-1-one
CID 119541976
2-(4-benzylpiperidin-1-yl)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119396797
1-[3-(methylaminomethyl)piperidin-1-yl]-2,2-diphenylethanone;hydrochloride
CID 119397483

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 2-benzyl-3-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride (CID 119539357) is 2-benzyl-3-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 2-benzyl-3-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 2-benzyl-3-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride is CNCC1CCN(C(=O)C(Cc2ccccc2)C(C)C)C1.Cl.
What is the InChIKey of 2-benzyl-3-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride?
The InChIKey is LLYWMLBDXXGOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O.ClH/c1-14(2)17(11-15-7-5-4-6-8-15)18(21)20-10-9-16(13-20)12-19-3;/h4-8,14,16-17,19H,9-13H2,1-3H3;1H.
What are the key properties of 2-benzyl-3-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride?
2-benzyl-3-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride has a molecular weight of 324.90 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 119539357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).