2-[(3R)-3-aminopyrrolidin-1-yl]-N-(2,6-dibromo-4-methylphenyl)acetamide;hydrochloride

C13H18Br2ClN3O — CID 119904986

IUPAC2-[(3R)-3-aminopyrrolidin-1-yl]-N-(2,6-dibromo-4-methylphenyl)acetamide;hydrochloride
SMILESCc1cc(Br)c(NC(=O)CN2CC[C@@H](N)C2)c(Br)c1.Cl
InChIInChI=1S/C13H17Br2N3O.ClH/c1-8-4-10(14)13(11(15)5-8)17-12(19)7-18-3-2-9(16)6-18;/h4-5,9H,2-3,6-7,16H2,1H3,(H,17,19);1H/t9-;/m1./s1
InChIKeyLOIHVFSIZZQLRC-SBSPUUFOSA-N
MW427.57 g/mol
LogP2.91
Rot. Bonds3

About 2-[(3R)-3-aminopyrrolidin-1-yl]-N-(2,6-dibromo-4-methylphenyl)acetamide;hydrochloride

2-[(3R)-3-aminopyrrolidin-1-yl]-N-(2,6-dibromo-4-methylphenyl)acetamide;hydrochloride (PubChem CID 119904986) has the molecular formula C13H18Br2ClN3O and a molecular weight of 427.57 g/mol. Its IUPAC name is 2-[(3R)-3-aminopyrrolidin-1-yl]-N-(2,6-dibromo-4-methylphenyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[(3R)-3-aminopyrrolidin-1-yl]-N-(2,6-dibromo-4-methylphenyl)acetamide;hydrochloride
PubChem CID119904986
Molecular FormulaC13H18Br2ClN3O
Molecular Weight427.57 g/mol
Exact Mass424.95
IUPAC Name2-[(3R)-3-aminopyrrolidin-1-yl]-N-(2,6-dibromo-4-methylphenyl)acetamide;hydrochloride
SMILESCc1cc(Br)c(NC(=O)CN2CC[C@@H](N)C2)c(Br)c1.Cl
InChIInChI=1S/C13H17Br2N3O.ClH/c1-8-4-10(14)13(11(15)5-8)17-12(19)7-18-3-2-9(16)6-18;/h4-5,9H,2-3,6-7,16H2,1H3,(H,17,19);1H/t9-;/m1./s1
InChIKeyLOIHVFSIZZQLRC-SBSPUUFOSA-N
XLogP2.91
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R)-3-aminopiperidin-1-yl]-N-(2,6-dibromo-4-methylphenyl)acetamide
CID 102977405
2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(2,6-dibromo-4-methylphenyl)acetamide;hydrochloride
CID 91659383
N-(2,6-dibromo-4-methylphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]acetamide
CID 78962201
N-(2,6-dibromo-4-methylphenyl)-2-[3-(methylaminomethyl)pyrrolidin-1-yl]acetamide
CID 63264074
2-[(3R)-3-aminopiperidin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 102977555
methyl 1-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 2402497
2-(3-aminopyrrolidin-1-yl)-N-(2,5-dimethylphenyl)acetamide
CID 62068769
2-[(3S)-3-aminopyrrolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide;hydrochloride
CID 119933945
N-(2,6-dibromo-4-methylphenyl)-2-[2-(hydroxymethyl)morpholin-4-yl]acetamide
CID 79835065
2-[(3R)-3-aminopyrrolidin-1-yl]-N-(4-bromo-2-fluorophenyl)acetamide;hydrochloride
CID 119905456
2-(3-aminopyrrolidin-1-yl)-N-(3,5-difluorophenyl)acetamide;hydrochloride
CID 119917422
2-[(3R)-3-aminopyrrolidin-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide;hydrochloride
CID 119905232

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-aminopyrrolidin-1-yl]-N-(2,6-dibromo-4-methylphenyl)acetamide;hydrochloride?
The IUPAC name of 2-[(3R)-3-aminopyrrolidin-1-yl]-N-(2,6-dibromo-4-methylphenyl)acetamide;hydrochloride (CID 119904986) is 2-[(3R)-3-aminopyrrolidin-1-yl]-N-(2,6-dibromo-4-methylphenyl)acetamide;hydrochloride.
What is the SMILES notation for 2-[(3R)-3-aminopyrrolidin-1-yl]-N-(2,6-dibromo-4-methylphenyl)acetamide;hydrochloride?
The canonical SMILES for 2-[(3R)-3-aminopyrrolidin-1-yl]-N-(2,6-dibromo-4-methylphenyl)acetamide;hydrochloride is Cc1cc(Br)c(NC(=O)CN2CC[C@@H](N)C2)c(Br)c1.Cl.
What is the InChIKey of 2-[(3R)-3-aminopyrrolidin-1-yl]-N-(2,6-dibromo-4-methylphenyl)acetamide;hydrochloride?
The InChIKey is LOIHVFSIZZQLRC-SBSPUUFOSA-N. The full InChI is InChI=1S/C13H17Br2N3O.ClH/c1-8-4-10(14)13(11(15)5-8)17-12(19)7-18-3-2-9(16)6-18;/h4-5,9H,2-3,6-7,16H2,1H3,(H,17,19);1H/t9-;/m1./s1.
What are the key properties of 2-[(3R)-3-aminopyrrolidin-1-yl]-N-(2,6-dibromo-4-methylphenyl)acetamide;hydrochloride?
2-[(3R)-3-aminopyrrolidin-1-yl]-N-(2,6-dibromo-4-methylphenyl)acetamide;hydrochloride has a molecular weight of 427.57 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-aminopyrrolidin-1-yl]-N-(2,6-dibromo-4-methylphenyl)acetamide;hydrochloride is sourced from PubChem (CID 119904986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).