5-bromo-2-[2-[(2S)-pyrrolidin-2-yl]ethylamino]benzamide

C13H18BrN3O — CID 104982774

IUPAC5-bromo-2-[2-[(2S)-pyrrolidin-2-yl]ethylamino]benzamide
SMILESNC(=O)c1cc(Br)ccc1NCC[C@@H]1CCCN1
InChIInChI=1S/C13H18BrN3O/c14-9-3-4-12(11(8-9)13(15)18)17-7-5-10-2-1-6-16-10/h3-4,8,10,16-17H,1-2,5-7H2,(H2,15,18)/t10-/m0/s1
InChIKeyYQXQGVBUPJAMSP-JTQLQIEISA-N
MW312.21 g/mol
LogP2.10
Rot. Bonds5

About 5-bromo-2-[2-[(2S)-pyrrolidin-2-yl]ethylamino]benzamide

5-bromo-2-[2-[(2S)-pyrrolidin-2-yl]ethylamino]benzamide (PubChem CID 104982774) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 5-bromo-2-[2-[(2S)-pyrrolidin-2-yl]ethylamino]benzamide.

Molecular Properties

Compound Name5-bromo-2-[2-[(2S)-pyrrolidin-2-yl]ethylamino]benzamide
PubChem CID104982774
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name5-bromo-2-[2-[(2S)-pyrrolidin-2-yl]ethylamino]benzamide
SMILESNC(=O)c1cc(Br)ccc1NCC[C@@H]1CCCN1
InChIInChI=1S/C13H18BrN3O/c14-9-3-4-12(11(8-9)13(15)18)17-7-5-10-2-1-6-16-10/h3-4,8,10,16-17H,1-2,5-7H2,(H2,15,18)/t10-/m0/s1
InChIKeyYQXQGVBUPJAMSP-JTQLQIEISA-N
XLogP2.10
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-(2-pyrrolidin-2-ylethylamino)benzamide
CID 114894218
5-nitro-2-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzamide
CID 104973145
3-bromo-4-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzamide
CID 104973102
5-bromo-2-methyl-N-(2-pyrrolidin-2-ylethyl)aniline
CID 115210168
2-bromo-6-[2-[(2S)-pyrrolidin-2-yl]ethylamino]benzamide
CID 104982752
5-bromo-2-(piperidin-3-ylmethylamino)benzamide
CID 114893913
5-bromo-2-fluoro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide
CID 104972072
2-[2-(4-aminophenyl)ethylamino]-5-bromobenzamide
CID 114893954
4-bromo-2-chloro-N-(2-pyrrolidin-2-ylethyl)benzamide
CID 114794001
2-(3-aminopropylamino)-5-bromobenzamide
CID 114893923
5-bromo-2-[cyclopropylmethyl(pyrrolidin-2-ylmethyl)amino]benzamide
CID 106620042
3-bromo-4-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile
CID 104973065

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-[(2S)-pyrrolidin-2-yl]ethylamino]benzamide?
The IUPAC name of 5-bromo-2-[2-[(2S)-pyrrolidin-2-yl]ethylamino]benzamide (CID 104982774) is 5-bromo-2-[2-[(2S)-pyrrolidin-2-yl]ethylamino]benzamide.
What is the SMILES notation for 5-bromo-2-[2-[(2S)-pyrrolidin-2-yl]ethylamino]benzamide?
The canonical SMILES for 5-bromo-2-[2-[(2S)-pyrrolidin-2-yl]ethylamino]benzamide is NC(=O)c1cc(Br)ccc1NCC[C@@H]1CCCN1.
What is the InChIKey of 5-bromo-2-[2-[(2S)-pyrrolidin-2-yl]ethylamino]benzamide?
The InChIKey is YQXQGVBUPJAMSP-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18BrN3O/c14-9-3-4-12(11(8-9)13(15)18)17-7-5-10-2-1-6-16-10/h3-4,8,10,16-17H,1-2,5-7H2,(H2,15,18)/t10-/m0/s1.
What are the key properties of 5-bromo-2-[2-[(2S)-pyrrolidin-2-yl]ethylamino]benzamide?
5-bromo-2-[2-[(2S)-pyrrolidin-2-yl]ethylamino]benzamide has a molecular weight of 312.21 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-[(2S)-pyrrolidin-2-yl]ethylamino]benzamide is sourced from PubChem (CID 104982774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).