N-[2-[2-(aminomethyl)pyrrolidin-1-yl]acetyl]-2-bromobenzamide

C14H18BrN3O2 — CID 115312729

IUPACN-[2-[2-(aminomethyl)pyrrolidin-1-yl]acetyl]-2-bromobenzamide
SMILESNCC1CCCN1CC(=O)NC(=O)c1ccccc1Br
InChIInChI=1S/C14H18BrN3O2/c15-12-6-2-1-5-11(12)14(20)17-13(19)9-18-7-3-4-10(18)8-16/h1-2,5-6,10H,3-4,7-9,16H2,(H,17,19,20)
InChIKeySTFGNBDLVQCJPN-UHFFFAOYSA-N
MW340.22 g/mol
LogP1.13
Rot. Bonds4

About N-[2-[2-(aminomethyl)pyrrolidin-1-yl]acetyl]-2-bromobenzamide

N-[2-[2-(aminomethyl)pyrrolidin-1-yl]acetyl]-2-bromobenzamide (PubChem CID 115312729) has the molecular formula C14H18BrN3O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is N-[2-[2-(aminomethyl)pyrrolidin-1-yl]acetyl]-2-bromobenzamide.

Molecular Properties

Compound NameN-[2-[2-(aminomethyl)pyrrolidin-1-yl]acetyl]-2-bromobenzamide
PubChem CID115312729
Molecular FormulaC14H18BrN3O2
Molecular Weight340.22 g/mol
Exact Mass339.06
IUPAC NameN-[2-[2-(aminomethyl)pyrrolidin-1-yl]acetyl]-2-bromobenzamide
SMILESNCC1CCCN1CC(=O)NC(=O)c1ccccc1Br
InChIInChI=1S/C14H18BrN3O2/c15-12-6-2-1-5-11(12)14(20)17-13(19)9-18-7-3-4-10(18)8-16/h1-2,5-6,10H,3-4,7-9,16H2,(H,17,19,20)
InChIKeySTFGNBDLVQCJPN-UHFFFAOYSA-N
XLogP1.13
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(aminomethyl)pyrrolidin-1-yl]acetyl]-2-bromobenzamide?
The IUPAC name of N-[2-[2-(aminomethyl)pyrrolidin-1-yl]acetyl]-2-bromobenzamide (CID 115312729) is N-[2-[2-(aminomethyl)pyrrolidin-1-yl]acetyl]-2-bromobenzamide.
What is the SMILES notation for N-[2-[2-(aminomethyl)pyrrolidin-1-yl]acetyl]-2-bromobenzamide?
The canonical SMILES for N-[2-[2-(aminomethyl)pyrrolidin-1-yl]acetyl]-2-bromobenzamide is NCC1CCCN1CC(=O)NC(=O)c1ccccc1Br.
What is the InChIKey of N-[2-[2-(aminomethyl)pyrrolidin-1-yl]acetyl]-2-bromobenzamide?
The InChIKey is STFGNBDLVQCJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2/c15-12-6-2-1-5-11(12)14(20)17-13(19)9-18-7-3-4-10(18)8-16/h1-2,5-6,10H,3-4,7-9,16H2,(H,17,19,20).
What are the key properties of N-[2-[2-(aminomethyl)pyrrolidin-1-yl]acetyl]-2-bromobenzamide?
N-[2-[2-(aminomethyl)pyrrolidin-1-yl]acetyl]-2-bromobenzamide has a molecular weight of 340.22 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(aminomethyl)pyrrolidin-1-yl]acetyl]-2-bromobenzamide is sourced from PubChem (CID 115312729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).