1-[4-(aminomethyl)-3-bromophenyl]-N,3-dimethylpyrrolidine-3-carboxamide

C14H20BrN3O — CID 106317727

IUPAC1-[4-(aminomethyl)-3-bromophenyl]-N,3-dimethylpyrrolidine-3-carboxamide
SMILESCNC(=O)C1(C)CCN(c2ccc(CN)c(Br)c2)C1
InChIInChI=1S/C14H20BrN3O/c1-14(13(19)17-2)5-6-18(9-14)11-4-3-10(8-16)12(15)7-11/h3-4,7H,5-6,8-9,16H2,1-2H3,(H,17,19)
InChIKeyGETXREULPUXTOZ-UHFFFAOYSA-N
MW326.24 g/mol
LogP1.87
Rot. Bonds3

About 1-[4-(aminomethyl)-3-bromophenyl]-N,3-dimethylpyrrolidine-3-carboxamide

1-[4-(aminomethyl)-3-bromophenyl]-N,3-dimethylpyrrolidine-3-carboxamide (PubChem CID 106317727) has the molecular formula C14H20BrN3O and a molecular weight of 326.24 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-3-bromophenyl]-N,3-dimethylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[4-(aminomethyl)-3-bromophenyl]-N,3-dimethylpyrrolidine-3-carboxamide
PubChem CID106317727
Molecular FormulaC14H20BrN3O
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC Name1-[4-(aminomethyl)-3-bromophenyl]-N,3-dimethylpyrrolidine-3-carboxamide
SMILESCNC(=O)C1(C)CCN(c2ccc(CN)c(Br)c2)C1
InChIInChI=1S/C14H20BrN3O/c1-14(13(19)17-2)5-6-18(9-14)11-4-3-10(8-16)12(15)7-11/h3-4,7H,5-6,8-9,16H2,1-2H3,(H,17,19)
InChIKeyGETXREULPUXTOZ-UHFFFAOYSA-N
XLogP1.87
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(hydroxymethyl)-3-methylphenyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318999
1-[4-(aminomethyl)-2,3-difluorophenyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317750
1-[4-(aminomethyl)-2-methylphenyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106319231
1-[4-(aminomethyl)-6-methylpyrimidin-2-yl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317751
1-(3-chloro-4-formylphenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318881
1-(2-fluoro-4-pyridinyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106321026
5-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 106318842
1-(3-iodo-4-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106150517
5-bromo-2-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid
CID 106318917
1-(4-cyano-3-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318429
1-(6-cyano-3-pyridinyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106150514
1-[6-[(1R)-1-hydroxyethyl]-3-pyridinyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106319031

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-3-bromophenyl]-N,3-dimethylpyrrolidine-3-carboxamide?
The IUPAC name of 1-[4-(aminomethyl)-3-bromophenyl]-N,3-dimethylpyrrolidine-3-carboxamide (CID 106317727) is 1-[4-(aminomethyl)-3-bromophenyl]-N,3-dimethylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[4-(aminomethyl)-3-bromophenyl]-N,3-dimethylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-[4-(aminomethyl)-3-bromophenyl]-N,3-dimethylpyrrolidine-3-carboxamide is CNC(=O)C1(C)CCN(c2ccc(CN)c(Br)c2)C1.
What is the InChIKey of 1-[4-(aminomethyl)-3-bromophenyl]-N,3-dimethylpyrrolidine-3-carboxamide?
The InChIKey is GETXREULPUXTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O/c1-14(13(19)17-2)5-6-18(9-14)11-4-3-10(8-16)12(15)7-11/h3-4,7H,5-6,8-9,16H2,1-2H3,(H,17,19).
What are the key properties of 1-[4-(aminomethyl)-3-bromophenyl]-N,3-dimethylpyrrolidine-3-carboxamide?
1-[4-(aminomethyl)-3-bromophenyl]-N,3-dimethylpyrrolidine-3-carboxamide has a molecular weight of 326.24 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)-3-bromophenyl]-N,3-dimethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 106317727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).