3-bromo-4-[ethyl(pyrrolidin-3-yl)amino]benzamide

C13H18BrN3O — CID 82808855

IUPAC3-bromo-4-[ethyl(pyrrolidin-3-yl)amino]benzamide
SMILESCCN(c1ccc(C(N)=O)cc1Br)C1CCNC1
InChIInChI=1S/C13H18BrN3O/c1-2-17(10-5-6-16-8-10)12-4-3-9(13(15)18)7-11(12)14/h3-4,7,10,16H,2,5-6,8H2,1H3,(H2,15,18)
InChIKeyBBUKKUCMHXNXAO-UHFFFAOYSA-N
MW312.21 g/mol
LogP1.74
Rot. Bonds4

About 3-bromo-4-[ethyl(pyrrolidin-3-yl)amino]benzamide

3-bromo-4-[ethyl(pyrrolidin-3-yl)amino]benzamide (PubChem CID 82808855) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 3-bromo-4-[ethyl(pyrrolidin-3-yl)amino]benzamide.

Molecular Properties

Compound Name3-bromo-4-[ethyl(pyrrolidin-3-yl)amino]benzamide
PubChem CID82808855
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name3-bromo-4-[ethyl(pyrrolidin-3-yl)amino]benzamide
SMILESCCN(c1ccc(C(N)=O)cc1Br)C1CCNC1
InChIInChI=1S/C13H18BrN3O/c1-2-17(10-5-6-16-8-10)12-4-3-9(13(15)18)7-11(12)14/h3-4,7,10,16H,2,5-6,8H2,1H3,(H2,15,18)
InChIKeyBBUKKUCMHXNXAO-UHFFFAOYSA-N
XLogP1.74
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 ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[ethyl(pyrrolidin-3-yl)amino]-3-nitrobenzamide
CID 63299887
3-chloro-4-[propyl(pyrrolidin-3-yl)amino]benzamide
CID 63304260
5-bromo-2-[ethyl(piperidin-3-yl)amino]benzamide
CID 114893995
4-[[2-(aminomethyl)cyclohexyl]-ethylamino]-3-bromobenzamide
CID 82789401
3-chloro-4-[piperidin-3-yl(propyl)amino]benzamide
CID 63636499
2-bromo-4-[ethyl(piperidin-3-yl)amino]benzamide
CID 107280707
2-[ethyl(piperidin-3-yl)amino]pyridine-4-carboxamide
CID 55244733
4-[ethyl(pyrrolidin-3-yl)amino]-N-methyl-3-nitrobenzamide
CID 82992888
3-bromo-4-[ethyl(piperidin-2-ylmethyl)amino]benzamide
CID 106641907
6-[ethyl(piperidin-3-yl)amino]pyridine-3-carboxamide
CID 63637691
4-[[methyl(pyrrolidin-3-yl)amino]methyl]benzamide
CID 63301451
4-[(4-aminocyclohexyl)-methylamino]-3-bromobenzamide
CID 82808751

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[ethyl(pyrrolidin-3-yl)amino]benzamide?
The IUPAC name of 3-bromo-4-[ethyl(pyrrolidin-3-yl)amino]benzamide (CID 82808855) is 3-bromo-4-[ethyl(pyrrolidin-3-yl)amino]benzamide.
What is the SMILES notation for 3-bromo-4-[ethyl(pyrrolidin-3-yl)amino]benzamide?
The canonical SMILES for 3-bromo-4-[ethyl(pyrrolidin-3-yl)amino]benzamide is CCN(c1ccc(C(N)=O)cc1Br)C1CCNC1.
What is the InChIKey of 3-bromo-4-[ethyl(pyrrolidin-3-yl)amino]benzamide?
The InChIKey is BBUKKUCMHXNXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-2-17(10-5-6-16-8-10)12-4-3-9(13(15)18)7-11(12)14/h3-4,7,10,16H,2,5-6,8H2,1H3,(H2,15,18).
What are the key properties of 3-bromo-4-[ethyl(pyrrolidin-3-yl)amino]benzamide?
3-bromo-4-[ethyl(pyrrolidin-3-yl)amino]benzamide has a molecular weight of 312.21 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[ethyl(pyrrolidin-3-yl)amino]benzamide is sourced from PubChem (CID 82808855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).