(4-bromo-1-propan-2-ylpyrrol-2-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone

C14H22BrN3O — CID 81485100

IUPAC(4-bromo-1-propan-2-ylpyrrol-2-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCCN1C(=O)c1cc(Br)cn1C(C)C
InChIInChI=1S/C14H22BrN3O/c1-10(2)18-9-11(15)7-13(18)14(19)17-6-4-5-12(17)8-16-3/h7,9-10,12,16H,4-6,8H2,1-3H3
InChIKeyMZFJIUWNONKPKF-UHFFFAOYSA-N
MW328.25 g/mol
LogP2.66
Rot. Bonds4

About (4-bromo-1-propan-2-ylpyrrol-2-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone

(4-bromo-1-propan-2-ylpyrrol-2-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone (PubChem CID 81485100) has the molecular formula C14H22BrN3O and a molecular weight of 328.25 g/mol. Its IUPAC name is (4-bromo-1-propan-2-ylpyrrol-2-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-1-propan-2-ylpyrrol-2-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
PubChem CID81485100
Molecular FormulaC14H22BrN3O
Molecular Weight328.25 g/mol
Exact Mass327.09
IUPAC Name(4-bromo-1-propan-2-ylpyrrol-2-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCCN1C(=O)c1cc(Br)cn1C(C)C
InChIInChI=1S/C14H22BrN3O/c1-10(2)18-9-11(15)7-13(18)14(19)17-6-4-5-12(17)8-16-3/h7,9-10,12,16H,4-6,8H2,1-3H3
InChIKeyMZFJIUWNONKPKF-UHFFFAOYSA-N
XLogP2.66
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromo-1-methylpyrrol-2-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81485094
(4-bromo-1-propan-2-ylpyrrol-2-yl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 62889680
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(2-ethylpiperidin-1-yl)methanone
CID 43641494
(2S,3S)-1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122115577
1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)azepane-2-carboxylic acid
CID 64558595
(3-bromo-5-fluorophenyl)-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 129380585
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(4-bromo-1-propan-2-ylpyrrol-2-yl)methanone
CID 102679383
(4-chloro-1-propan-2-ylpyrrol-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61409094
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(2,4-dimethylpiperidin-1-yl)methanone
CID 55061421
(1,5-dimethylpyrrol-2-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484841
(4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 60955212
(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119649594

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-propan-2-ylpyrrol-2-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-bromo-1-propan-2-ylpyrrol-2-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone (CID 81485100) is (4-bromo-1-propan-2-ylpyrrol-2-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-bromo-1-propan-2-ylpyrrol-2-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-bromo-1-propan-2-ylpyrrol-2-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone is CNCC1CCCN1C(=O)c1cc(Br)cn1C(C)C.
What is the InChIKey of (4-bromo-1-propan-2-ylpyrrol-2-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is MZFJIUWNONKPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O/c1-10(2)18-9-11(15)7-13(18)14(19)17-6-4-5-12(17)8-16-3/h7,9-10,12,16H,4-6,8H2,1-3H3.
What are the key properties of (4-bromo-1-propan-2-ylpyrrol-2-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
(4-bromo-1-propan-2-ylpyrrol-2-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone has a molecular weight of 328.25 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-propan-2-ylpyrrol-2-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 81485100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).