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

C14H20Br2ClN3O — CID 91659383

IUPAC2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(2,6-dibromo-4-methylphenyl)acetamide;hydrochloride
SMILESCc1cc(Br)c(NC(=O)CN2CCC(CN)C2)c(Br)c1.Cl
InChIInChI=1S/C14H19Br2N3O.ClH/c1-9-4-11(15)14(12(16)5-9)18-13(20)8-19-3-2-10(6-17)7-19;/h4-5,10H,2-3,6-8,17H2,1H3,(H,18,20);1H
InChIKeyJVRNWCIFLCIFFW-UHFFFAOYSA-N
MW441.60 g/mol
LogP3.16
Rot. Bonds4

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

2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(2,6-dibromo-4-methylphenyl)acetamide;hydrochloride (PubChem CID 91659383) has the molecular formula C14H20Br2ClN3O and a molecular weight of 441.60 g/mol. Its IUPAC name is 2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(2,6-dibromo-4-methylphenyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(2,6-dibromo-4-methylphenyl)acetamide;hydrochloride
PubChem CID91659383
Molecular FormulaC14H20Br2ClN3O
Molecular Weight441.60 g/mol
Exact Mass438.97
IUPAC Name2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(2,6-dibromo-4-methylphenyl)acetamide;hydrochloride
SMILESCc1cc(Br)c(NC(=O)CN2CCC(CN)C2)c(Br)c1.Cl
InChIInChI=1S/C14H19Br2N3O.ClH/c1-9-4-11(15)14(12(16)5-9)18-13(20)8-19-3-2-10(6-17)7-19;/h4-5,10H,2-3,6-8,17H2,1H3,(H,18,20);1H
InChIKeyJVRNWCIFLCIFFW-UHFFFAOYSA-N
XLogP3.16
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R)-3-aminopyrrolidin-1-yl]-N-(2,6-dibromo-4-methylphenyl)acetamide;hydrochloride
CID 119904986
N-(2,6-dibromo-4-methylphenyl)-2-[3-(methylaminomethyl)pyrrolidin-1-yl]acetamide
CID 63264074
N-(2,6-dibromo-4-methylphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]acetamide
CID 78962201
2-[(3R)-3-aminopiperidin-1-yl]-N-(2,6-dibromo-4-methylphenyl)acetamide
CID 102977405
2-[3-(aminomethyl)piperidin-1-yl]-N-(2-chloro-4,6-dimethylphenyl)acetamide;hydrochloride
CID 119915863
methyl 1-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 2402497
2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(2-methylphenyl)acetamide;hydrochloride
CID 119918095
2-[3-(aminomethyl)piperidin-1-yl]-N-(3-methylphenyl)acetamide;hydrochloride
CID 119915581
2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
CID 62063232
N-(2,6-dibromo-4-methylphenyl)-2-[2-(hydroxymethyl)morpholin-4-yl]acetamide
CID 79835065
2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(3-chlorophenyl)acetamide;hydrochloride
CID 119918098
N-(2-bromo-4-methylphenyl)-2-[3-(methylaminomethyl)pyrrolidin-1-yl]acetamide
CID 63267385

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(2,6-dibromo-4-methylphenyl)acetamide;hydrochloride?
The IUPAC name of 2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(2,6-dibromo-4-methylphenyl)acetamide;hydrochloride (CID 91659383) is 2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(2,6-dibromo-4-methylphenyl)acetamide;hydrochloride.
What is the SMILES notation for 2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(2,6-dibromo-4-methylphenyl)acetamide;hydrochloride?
The canonical SMILES for 2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(2,6-dibromo-4-methylphenyl)acetamide;hydrochloride is Cc1cc(Br)c(NC(=O)CN2CCC(CN)C2)c(Br)c1.Cl.
What is the InChIKey of 2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(2,6-dibromo-4-methylphenyl)acetamide;hydrochloride?
The InChIKey is JVRNWCIFLCIFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br2N3O.ClH/c1-9-4-11(15)14(12(16)5-9)18-13(20)8-19-3-2-10(6-17)7-19;/h4-5,10H,2-3,6-8,17H2,1H3,(H,18,20);1H.
What are the key properties of 2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(2,6-dibromo-4-methylphenyl)acetamide;hydrochloride?
2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(2,6-dibromo-4-methylphenyl)acetamide;hydrochloride has a molecular weight of 441.60 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(2,6-dibromo-4-methylphenyl)acetamide;hydrochloride is sourced from PubChem (CID 91659383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).