2-amino-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]pentan-1-one

C18H28N2O — CID 119339757

IUPAC2-amino-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]pentan-1-one
SMILESCCCC(N)C(=O)N1CCC(C)(CCc2ccccc2)C1
InChIInChI=1S/C18H28N2O/c1-3-7-16(19)17(21)20-13-12-18(2,14-20)11-10-15-8-5-4-6-9-15/h4-6,8-9,16H,3,7,10-14,19H2,1-2H3
InChIKeyTXSPVFUZVLTRHP-UHFFFAOYSA-N
MW288.43 g/mol
LogP2.99
Rot. Bonds6

About 2-amino-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]pentan-1-one

2-amino-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]pentan-1-one (PubChem CID 119339757) has the molecular formula C18H28N2O and a molecular weight of 288.43 g/mol. Its IUPAC name is 2-amino-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name2-amino-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]pentan-1-one
PubChem CID119339757
Molecular FormulaC18H28N2O
Molecular Weight288.43 g/mol
Exact Mass288.22
IUPAC Name2-amino-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]pentan-1-one
SMILESCCCC(N)C(=O)N1CCC(C)(CCc2ccccc2)C1
InChIInChI=1S/C18H28N2O/c1-3-7-16(19)17(21)20-13-12-18(2,14-20)11-10-15-8-5-4-6-9-15/h4-6,8-9,16H,3,7,10-14,19H2,1-2H3
InChIKeyTXSPVFUZVLTRHP-UHFFFAOYSA-N
XLogP2.99
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-amino-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119339754
2-amino-3-methyl-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]pentan-1-one;hydrochloride
CID 119811853
(2S)-2-amino-1-(3,3-dimethylpiperidin-1-yl)-4-phenylbutan-1-one
CID 104984439
2-amino-1-[4-(4-phenylbutanoyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 119312366
2-(4-aminophenyl)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119811821
(2S)-2-amino-1-(2,2-dimethylmorpholin-4-yl)-4-phenylbutan-1-one
CID 104983964
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
(9-amino-3-bicyclo[3.3.1]nonanyl)-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]methanone
CID 120991998
4-(methylamino)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119811823
[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-piperidin-2-ylmethanone
CID 119339735
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 120795669

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]pentan-1-one?
The IUPAC name of 2-amino-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]pentan-1-one (CID 119339757) is 2-amino-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]pentan-1-one.
What is the SMILES notation for 2-amino-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]pentan-1-one?
The canonical SMILES for 2-amino-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]pentan-1-one is CCCC(N)C(=O)N1CCC(C)(CCc2ccccc2)C1.
What is the InChIKey of 2-amino-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]pentan-1-one?
The InChIKey is TXSPVFUZVLTRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-3-7-16(19)17(21)20-13-12-18(2,14-20)11-10-15-8-5-4-6-9-15/h4-6,8-9,16H,3,7,10-14,19H2,1-2H3.
What are the key properties of 2-amino-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]pentan-1-one?
2-amino-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]pentan-1-one has a molecular weight of 288.43 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-amino-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]pentan-1-one is sourced from PubChem (CID 119339757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).