[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-bromo-1-ethylpyrrol-2-yl)methanone;hydrochloride

C13H21BrClN3O — CID 120807398

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-bromo-1-ethylpyrrol-2-yl)methanone;hydrochloride
SMILESCCn1cc(Br)cc1C(=O)N1CCC(C)(CN)C1.Cl
InChIInChI=1S/C13H20BrN3O.ClH/c1-3-16-7-10(14)6-11(16)12(18)17-5-4-13(2,8-15)9-17;/h6-7H,3-5,8-9,15H2,1-2H3;1H
InChIKeyCACHIZNWIIOEAL-UHFFFAOYSA-N
MW350.69 g/mol
LogP2.50
Rot. Bonds3

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-bromo-1-ethylpyrrol-2-yl)methanone;hydrochloride

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-bromo-1-ethylpyrrol-2-yl)methanone;hydrochloride (PubChem CID 120807398) has the molecular formula C13H21BrClN3O and a molecular weight of 350.69 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-bromo-1-ethylpyrrol-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-bromo-1-ethylpyrrol-2-yl)methanone;hydrochloride
PubChem CID120807398
Molecular FormulaC13H21BrClN3O
Molecular Weight350.69 g/mol
Exact Mass349.06
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-bromo-1-ethylpyrrol-2-yl)methanone;hydrochloride
SMILESCCn1cc(Br)cc1C(=O)N1CCC(C)(CN)C1.Cl
InChIInChI=1S/C13H20BrN3O.ClH/c1-3-16-7-10(14)6-11(16)12(18)17-5-4-13(2,8-15)9-17;/h6-7H,3-5,8-9,15H2,1-2H3;1H
InChIKeyCACHIZNWIIOEAL-UHFFFAOYSA-N
XLogP2.50
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.69
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-amino-3,3-dimethylpiperidin-1-yl)-(4-bromo-1-ethylpyrrol-2-yl)methanone;hydrochloride
CID 120817530
(4-bromo-1-ethylpyrrol-2-yl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304407
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone;hydrochloride
CID 120806998
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-chlorophenyl)methanone;hydrochloride
CID 120808782
(4-aminopiperidin-1-yl)-(4-bromo-1-ethylpyrrol-2-yl)methanone
CID 43639622
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone;hydrochloride
CID 120806286
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone;hydrochloride
CID 120804378
4-bromo-1-ethyl-N-[(1-methylcyclobutyl)methyl]pyrrole-2-carboxamide
CID 103737464
(4-bromo-1-ethylpyrrol-2-yl)-(2-methylmorpholin-4-yl)methanone
CID 43640671
(4-bromo-1-ethylpyrrol-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 43641435
(3-amino-4-methylpyrrolidin-1-yl)-(4-bromo-1-ethylpyrrol-2-yl)methanone
CID 103575979
1-(4-bromo-1-ethylpyrrole-2-carbonyl)piperidine-4-carboxylic acid
CID 43639541

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-bromo-1-ethylpyrrol-2-yl)methanone;hydrochloride?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-bromo-1-ethylpyrrol-2-yl)methanone;hydrochloride (CID 120807398) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-bromo-1-ethylpyrrol-2-yl)methanone;hydrochloride.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-bromo-1-ethylpyrrol-2-yl)methanone;hydrochloride?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-bromo-1-ethylpyrrol-2-yl)methanone;hydrochloride is CCn1cc(Br)cc1C(=O)N1CCC(C)(CN)C1.Cl.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-bromo-1-ethylpyrrol-2-yl)methanone;hydrochloride?
The InChIKey is CACHIZNWIIOEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O.ClH/c1-3-16-7-10(14)6-11(16)12(18)17-5-4-13(2,8-15)9-17;/h6-7H,3-5,8-9,15H2,1-2H3;1H.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-bromo-1-ethylpyrrol-2-yl)methanone;hydrochloride?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-bromo-1-ethylpyrrol-2-yl)methanone;hydrochloride has a molecular weight of 350.69 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-bromo-1-ethylpyrrol-2-yl)methanone;hydrochloride is sourced from PubChem (CID 120807398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).