2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone

C22H35N3O — CID 120771691

IUPAC2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone
SMILESCC1(CN)CCN(CC(=O)N2CCCC2c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C22H35N3O/c1-21(2,3)18-9-7-17(8-10-18)19-6-5-12-25(19)20(26)14-24-13-11-22(4,15-23)16-24/h7-10,19H,5-6,11-16,23H2,1-4H3
InChIKeyBUOAKXKIJNIQKE-UHFFFAOYSA-N
MW357.54 g/mol
LogP3.32
Rot. Bonds4

About 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone

2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 120771691) has the molecular formula C22H35N3O and a molecular weight of 357.54 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone
PubChem CID120771691
Molecular FormulaC22H35N3O
Molecular Weight357.54 g/mol
Exact Mass357.28
IUPAC Name2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone
SMILESCC1(CN)CCN(CC(=O)N2CCCC2c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C22H35N3O/c1-21(2,3)18-9-7-17(8-10-18)19-6-5-12-25(19)20(26)14-24-13-11-22(4,15-23)16-24/h7-10,19H,5-6,11-16,23H2,1-4H3
InChIKeyBUOAKXKIJNIQKE-UHFFFAOYSA-N
XLogP3.32
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone
CID 119288426
1-[2-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908908
2-[4-[2-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 78899363
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119721663
1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 78897668
[1-[(4-tert-butylphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120771872
1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethanone
CID 112841360
(5R)-5-[(2S)-2-(4-tert-butylphenyl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 94838688
(5R)-5-[2-(4-tert-butylphenyl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 75467126
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-(azepane-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride
CID 120772053
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 120771508
2-amino-1-[2-(4-chlorophenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119288410

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone (CID 120771691) is 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone is CC1(CN)CCN(CC(=O)N2CCCC2c2ccc(C(C)(C)C)cc2)C1.
What is the InChIKey of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is BUOAKXKIJNIQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O/c1-21(2,3)18-9-7-17(8-10-18)19-6-5-12-25(19)20(26)14-24-13-11-22(4,15-23)16-24/h7-10,19H,5-6,11-16,23H2,1-4H3.
What are the key properties of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone?
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 357.54 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 120771691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).