2-bromo-6-[2-[(2S)-pyrrolidin-2-yl]ethylamino]benzamide

C13H18BrN3O — CID 104982752

IUPAC2-bromo-6-[2-[(2S)-pyrrolidin-2-yl]ethylamino]benzamide
SMILESNC(=O)c1c(Br)cccc1NCC[C@@H]1CCCN1
InChIInChI=1S/C13H18BrN3O/c14-10-4-1-5-11(12(10)13(15)18)17-8-6-9-3-2-7-16-9/h1,4-5,9,16-17H,2-3,6-8H2,(H2,15,18)/t9-/m0/s1
InChIKeyWXOVWJCVLIWKHG-VIFPVBQESA-N
MW312.21 g/mol
LogP2.10
Rot. Bonds5

About 2-bromo-6-[2-[(2S)-pyrrolidin-2-yl]ethylamino]benzamide

2-bromo-6-[2-[(2S)-pyrrolidin-2-yl]ethylamino]benzamide (PubChem CID 104982752) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-bromo-6-[2-[(2S)-pyrrolidin-2-yl]ethylamino]benzamide.

Molecular Properties

Compound Name2-bromo-6-[2-[(2S)-pyrrolidin-2-yl]ethylamino]benzamide
PubChem CID104982752
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name2-bromo-6-[2-[(2S)-pyrrolidin-2-yl]ethylamino]benzamide
SMILESNC(=O)c1c(Br)cccc1NCC[C@@H]1CCCN1
InChIInChI=1S/C13H18BrN3O/c14-10-4-1-5-11(12(10)13(15)18)17-8-6-9-3-2-7-16-9/h1,4-5,9,16-17H,2-3,6-8H2,(H2,15,18)/t9-/m0/s1
InChIKeyWXOVWJCVLIWKHG-VIFPVBQESA-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

2-bromo-6-(pyrrolidin-2-ylmethylamino)benzamide
CID 114884757
3-bromo-4-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzamide
CID 104973102
5-bromo-2-(2-pyrrolidin-2-ylethylamino)benzamide
CID 114894218
5-bromo-2-[2-[(2S)-pyrrolidin-2-yl]ethylamino]benzamide
CID 104982774
2-bromo-6-[2-(cycloheptylamino)ethylamino]benzamide
CID 114884984
2-bromo-6-(piperidin-3-ylmethylamino)benzamide
CID 114884738
2-bromo-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide
CID 104972061
2-bromo-6-(piperidin-2-ylmethoxy)benzamide
CID 114887724
2-(azepan-4-ylamino)-6-bromobenzamide
CID 107173668
3-bromo-2-chloro-N-(2-pyrrolidin-2-ylethyl)benzamide
CID 114793555
5-nitro-2-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzamide
CID 104973145
2-chloro-6-(2-pyrrolidin-2-ylethylamino)benzonitrile
CID 114794369

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[2-[(2S)-pyrrolidin-2-yl]ethylamino]benzamide?
The IUPAC name of 2-bromo-6-[2-[(2S)-pyrrolidin-2-yl]ethylamino]benzamide (CID 104982752) is 2-bromo-6-[2-[(2S)-pyrrolidin-2-yl]ethylamino]benzamide.
What is the SMILES notation for 2-bromo-6-[2-[(2S)-pyrrolidin-2-yl]ethylamino]benzamide?
The canonical SMILES for 2-bromo-6-[2-[(2S)-pyrrolidin-2-yl]ethylamino]benzamide is NC(=O)c1c(Br)cccc1NCC[C@@H]1CCCN1.
What is the InChIKey of 2-bromo-6-[2-[(2S)-pyrrolidin-2-yl]ethylamino]benzamide?
The InChIKey is WXOVWJCVLIWKHG-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18BrN3O/c14-10-4-1-5-11(12(10)13(15)18)17-8-6-9-3-2-7-16-9/h1,4-5,9,16-17H,2-3,6-8H2,(H2,15,18)/t9-/m0/s1.
What are the key properties of 2-bromo-6-[2-[(2S)-pyrrolidin-2-yl]ethylamino]benzamide?
2-bromo-6-[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 2-bromo-6-[2-[(2S)-pyrrolidin-2-yl]ethylamino]benzamide is sourced from PubChem (CID 104982752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).