1-[3-(aminomethyl)-5-bromophenyl]pyrrolidine-3-carboxamide

C12H16BrN3O — CID 114081728

IUPAC1-[3-(aminomethyl)-5-bromophenyl]pyrrolidine-3-carboxamide
SMILESNCc1cc(Br)cc(N2CCC(C(N)=O)C2)c1
InChIInChI=1S/C12H16BrN3O/c13-10-3-8(6-14)4-11(5-10)16-2-1-9(7-16)12(15)17/h3-5,9H,1-2,6-7,14H2,(H2,15,17)
InChIKeyKPEQEBCBNKDNFM-UHFFFAOYSA-N
MW298.18 g/mol
LogP1.22
Rot. Bonds3

About 1-[3-(aminomethyl)-5-bromophenyl]pyrrolidine-3-carboxamide

1-[3-(aminomethyl)-5-bromophenyl]pyrrolidine-3-carboxamide (PubChem CID 114081728) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-5-bromophenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)-5-bromophenyl]pyrrolidine-3-carboxamide
PubChem CID114081728
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name1-[3-(aminomethyl)-5-bromophenyl]pyrrolidine-3-carboxamide
SMILESNCc1cc(Br)cc(N2CCC(C(N)=O)C2)c1
InChIInChI=1S/C12H16BrN3O/c13-10-3-8(6-14)4-11(5-10)16-2-1-9(7-16)12(15)17/h3-5,9H,1-2,6-7,14H2,(H2,15,17)
InChIKeyKPEQEBCBNKDNFM-UHFFFAOYSA-N
XLogP1.22
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-5-bromophenyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)-5-bromophenyl]pyrrolidine-3-carboxamide (CID 114081728) is 1-[3-(aminomethyl)-5-bromophenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)-5-bromophenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)-5-bromophenyl]pyrrolidine-3-carboxamide is NCc1cc(Br)cc(N2CCC(C(N)=O)C2)c1.
What is the InChIKey of 1-[3-(aminomethyl)-5-bromophenyl]pyrrolidine-3-carboxamide?
The InChIKey is KPEQEBCBNKDNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c13-10-3-8(6-14)4-11(5-10)16-2-1-9(7-16)12(15)17/h3-5,9H,1-2,6-7,14H2,(H2,15,17).
What are the key properties of 1-[3-(aminomethyl)-5-bromophenyl]pyrrolidine-3-carboxamide?
1-[3-(aminomethyl)-5-bromophenyl]pyrrolidine-3-carboxamide has a molecular weight of 298.18 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-5-bromophenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 114081728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).