5-amino-2-bromo-N-(2-pyrrolidin-1-ylethyl)benzamide

C13H18BrN3O — CID 62634342

IUPAC5-amino-2-bromo-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESNc1ccc(Br)c(C(=O)NCCN2CCCC2)c1
InChIInChI=1S/C13H18BrN3O/c14-12-4-3-10(15)9-11(12)13(18)16-5-8-17-6-1-2-7-17/h3-4,9H,1-2,5-8,15H2,(H,16,18)
InChIKeyAKTXAKFWBIJGIH-UHFFFAOYSA-N
MW312.21 g/mol
LogP1.86
Rot. Bonds4

About 5-amino-2-bromo-N-(2-pyrrolidin-1-ylethyl)benzamide

5-amino-2-bromo-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 62634342) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 5-amino-2-bromo-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name5-amino-2-bromo-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID62634342
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name5-amino-2-bromo-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESNc1ccc(Br)c(C(=O)NCCN2CCCC2)c1
InChIInChI=1S/C13H18BrN3O/c14-12-4-3-10(15)9-11(12)13(18)16-5-8-17-6-1-2-7-17/h3-4,9H,1-2,5-8,15H2,(H,16,18)
InChIKeyAKTXAKFWBIJGIH-UHFFFAOYSA-N
XLogP1.86
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-chloro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 62636573
N-[2-(azepan-1-yl)ethyl]-2-bromo-5-methylbenzamide
CID 80979640
5-amino-2-(dimethylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 62635734
N-[3-(azepan-1-yl)propyl]-2-bromo-5-sulfamoylbenzamide
CID 134057435
5-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 62642033
2-amino-4-bromo-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 79713946
2-amino-4-bromo-N-(2-piperidin-1-ylethyl)benzamide
CID 79723555
5-amino-2,3-dichloro-N-(2-piperidin-1-ylethyl)benzamide
CID 107184833
N-[2-(azepan-1-yl)ethyl]-2-bromo-4-chlorobenzamide
CID 103763914
N-[2-(azepan-1-yl)ethyl]-3-bromo-2-fluorobenzamide
CID 106547835
5-amino-2-bromo-N-hex-5-ynylbenzamide
CID 114158305
3-amino-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride
CID 119834336

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-bromo-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 5-amino-2-bromo-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 62634342) is 5-amino-2-bromo-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 5-amino-2-bromo-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 5-amino-2-bromo-N-(2-pyrrolidin-1-ylethyl)benzamide is Nc1ccc(Br)c(C(=O)NCCN2CCCC2)c1.
What is the InChIKey of 5-amino-2-bromo-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is AKTXAKFWBIJGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c14-12-4-3-10(15)9-11(12)13(18)16-5-8-17-6-1-2-7-17/h3-4,9H,1-2,5-8,15H2,(H,16,18).
What are the key properties of 5-amino-2-bromo-N-(2-pyrrolidin-1-ylethyl)benzamide?
5-amino-2-bromo-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 312.21 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-bromo-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 62634342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).