2-ethyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one;hydrochloride

C18H29ClN2O — CID 119539919

IUPAC2-ethyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one;hydrochloride
SMILESCCC(CC)(C(=O)N1CCC(CNC)C1)c1ccccc1.Cl
InChIInChI=1S/C18H28N2O.ClH/c1-4-18(5-2,16-9-7-6-8-10-16)17(21)20-12-11-15(14-20)13-19-3;/h6-10,15,19H,4-5,11-14H2,1-3H3;1H
InChIKeyQZDDZQDYYVCPQY-UHFFFAOYSA-N
MW324.90 g/mol
LogP3.23
Rot. Bonds6

About 2-ethyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one;hydrochloride

2-ethyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one;hydrochloride (PubChem CID 119539919) has the molecular formula C18H29ClN2O and a molecular weight of 324.90 g/mol. Its IUPAC name is 2-ethyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name2-ethyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one;hydrochloride
PubChem CID119539919
Molecular FormulaC18H29ClN2O
Molecular Weight324.90 g/mol
Exact Mass324.20
IUPAC Name2-ethyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one;hydrochloride
SMILESCCC(CC)(C(=O)N1CCC(CNC)C1)c1ccccc1.Cl
InChIInChI=1S/C18H28N2O.ClH/c1-4-18(5-2,16-9-7-6-8-10-16)17(21)20-12-11-15(14-20)13-19-3;/h6-10,15,19H,4-5,11-14H2,1-3H3;1H
InChIKeyQZDDZQDYYVCPQY-UHFFFAOYSA-N
XLogP3.23
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 ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-difluoro-1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone;hydrochloride
CID 119396581
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylethanone
CID 55168474
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone;hydrochloride
CID 119542048
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119260619
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one
CID 63264037
2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-methylphenyl)propan-1-one
CID 119539241
3-(1,3-benzothiazol-2-yl)-2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylpropan-1-one;dihydrochloride
CID 119540157
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-phenylcyclohexyl)methanone;hydrochloride
CID 119540404
2-benzylsulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119539076
4,4,4-trifluoro-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylbutan-1-one;hydrochloride
CID 119540328
2-(4-ethylphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119540932
[4-(methylaminomethyl)piperidin-1-yl]-phenylmethanone
CID 22983162

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one;hydrochloride?
The IUPAC name of 2-ethyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one;hydrochloride (CID 119539919) is 2-ethyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one;hydrochloride.
What is the SMILES notation for 2-ethyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one;hydrochloride?
The canonical SMILES for 2-ethyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one;hydrochloride is CCC(CC)(C(=O)N1CCC(CNC)C1)c1ccccc1.Cl.
What is the InChIKey of 2-ethyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one;hydrochloride?
The InChIKey is QZDDZQDYYVCPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O.ClH/c1-4-18(5-2,16-9-7-6-8-10-16)17(21)20-12-11-15(14-20)13-19-3;/h6-10,15,19H,4-5,11-14H2,1-3H3;1H.
What are the key properties of 2-ethyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one;hydrochloride?
2-ethyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one;hydrochloride has a molecular weight of 324.90 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one;hydrochloride is sourced from PubChem (CID 119539919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).