2-amino-4-bromo-N-(2-pyrrolidin-1-ylethyl)benzamide

C13H18BrN3O — CID 79713946

IUPAC2-amino-4-bromo-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESNc1cc(Br)ccc1C(=O)NCCN1CCCC1
InChIInChI=1S/C13H18BrN3O/c14-10-3-4-11(12(15)9-10)13(18)16-5-8-17-6-1-2-7-17/h3-4,9H,1-2,5-8,15H2,(H,16,18)
InChIKeyDGOOVJMAIHZVSE-UHFFFAOYSA-N
MW312.21 g/mol
LogP1.86
Rot. Bonds4

About 2-amino-4-bromo-N-(2-pyrrolidin-1-ylethyl)benzamide

2-amino-4-bromo-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 79713946) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-amino-4-bromo-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name2-amino-4-bromo-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID79713946
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name2-amino-4-bromo-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESNc1cc(Br)ccc1C(=O)NCCN1CCCC1
InChIInChI=1S/C13H18BrN3O/c14-10-3-4-11(12(15)9-10)13(18)16-5-8-17-6-1-2-7-17/h3-4,9H,1-2,5-8,15H2,(H,16,18)
InChIKeyDGOOVJMAIHZVSE-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

2-amino-4-bromo-N-(2-piperidin-1-ylethyl)benzamide
CID 79723555
5-amino-2-bromo-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 62634342
2-amino-N-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]ethyl]-4-fluorobenzamide
CID 21428879
N-[2-(azepan-1-yl)ethyl]-2-bromo-4-chlorobenzamide
CID 103763914
2-amino-N-[2-(azepan-1-yl)ethyl]-5-methoxybenzamide
CID 61241340
5-amino-2-chloro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 62636573
5-bromo-2-iodo-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 113219048
2-amino-4-methoxy-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 115412500
2-amino-4-bromo-N-(1-propylpiperidin-4-yl)benzamide
CID 79722366
2-amino-4-bromo-N-(3-methylbutyl)benzamide
CID 79714251
2-amino-N-(5-piperidin-1-ylpentyl)benzamide
CID 119947207
2-amino-4-bromo-N-[3-(diethylamino)-3-oxopropyl]benzamide
CID 79719377

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromo-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 2-amino-4-bromo-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 79713946) is 2-amino-4-bromo-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 2-amino-4-bromo-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 2-amino-4-bromo-N-(2-pyrrolidin-1-ylethyl)benzamide is Nc1cc(Br)ccc1C(=O)NCCN1CCCC1.
What is the InChIKey of 2-amino-4-bromo-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is DGOOVJMAIHZVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c14-10-3-4-11(12(15)9-10)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 2-amino-4-bromo-N-(2-pyrrolidin-1-ylethyl)benzamide?
2-amino-4-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 2-amino-4-bromo-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 79713946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).