4-(methylamino)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride

C18H29ClN2O — CID 119811823

IUPAC4-(methylamino)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
SMILESCNCCCC(=O)N1CCC(C)(CCc2ccccc2)C1.Cl
InChIInChI=1S/C18H28N2O.ClH/c1-18(11-10-16-7-4-3-5-8-16)12-14-20(15-18)17(21)9-6-13-19-2;/h3-5,7-8,19H,6,9-15H2,1-2H3;1H
InChIKeyLNZTYSIQZNWRGK-UHFFFAOYSA-N
MW324.90 g/mol
LogP3.28
Rot. Bonds7

About 4-(methylamino)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride

4-(methylamino)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride (PubChem CID 119811823) has the molecular formula C18H29ClN2O and a molecular weight of 324.90 g/mol. Its IUPAC name is 4-(methylamino)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name4-(methylamino)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
PubChem CID119811823
Molecular FormulaC18H29ClN2O
Molecular Weight324.90 g/mol
Exact Mass324.20
IUPAC Name4-(methylamino)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
SMILESCNCCCC(=O)N1CCC(C)(CCc2ccccc2)C1.Cl
InChIInChI=1S/C18H28N2O.ClH/c1-18(11-10-16-7-4-3-5-8-16)12-14-20(15-18)17(21)9-6-13-19-2;/h3-5,7-8,19H,6,9-15H2,1-2H3;1H
InChIKeyLNZTYSIQZNWRGK-UHFFFAOYSA-N
XLogP3.28
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.90
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-amino-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]heptan-1-one;hydrochloride
CID 119811815
2-(cyclopropylmethylamino)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119811839
2-(4-aminophenyl)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119811821
1-[(3R)-3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 96534653
(2R)-2-amino-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119339754
1-[3-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-3-oxopropyl]cinnolin-4-one
CID 71860135
1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-5-phenylpentan-1-one
CID 95720649
2-amino-3-methyl-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]pentan-1-one;hydrochloride
CID 119811853
2-amino-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]pentan-1-one
CID 119339757
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride
CID 120806566
2-[(3S)-3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]acetic acid
CID 125146477
1-(methylamino)-7-phenylheptan-4-one
CID 116555547

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 4-(methylamino)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride (CID 119811823) is 4-(methylamino)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 4-(methylamino)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 4-(methylamino)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride is CNCCCC(=O)N1CCC(C)(CCc2ccccc2)C1.Cl.
What is the InChIKey of 4-(methylamino)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride?
The InChIKey is LNZTYSIQZNWRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O.ClH/c1-18(11-10-16-7-4-3-5-8-16)12-14-20(15-18)17(21)9-6-13-19-2;/h3-5,7-8,19H,6,9-15H2,1-2H3;1H.
What are the key properties of 4-(methylamino)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride?
4-(methylamino)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride has a molecular weight of 324.90 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 119811823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).