N-[5-bromo-2-(dimethylamino)phenyl]-2-(prop-2-ynylamino)acetamide

C13H16BrN3O — CID 79286745

IUPACN-[5-bromo-2-(dimethylamino)phenyl]-2-(prop-2-ynylamino)acetamide
SMILESC#CCNCC(=O)Nc1cc(Br)ccc1N(C)C
InChIInChI=1S/C13H16BrN3O/c1-4-7-15-9-13(18)16-11-8-10(14)5-6-12(11)17(2)3/h1,5-6,8,15H,7,9H2,2-3H3,(H,16,18)
InChIKeyIXYHHPSXSOSOHV-UHFFFAOYSA-N
MW310.20 g/mol
LogP1.68
Rot. Bonds5

About N-[5-bromo-2-(dimethylamino)phenyl]-2-(prop-2-ynylamino)acetamide

N-[5-bromo-2-(dimethylamino)phenyl]-2-(prop-2-ynylamino)acetamide (PubChem CID 79286745) has the molecular formula C13H16BrN3O and a molecular weight of 310.20 g/mol. Its IUPAC name is N-[5-bromo-2-(dimethylamino)phenyl]-2-(prop-2-ynylamino)acetamide.

Molecular Properties

Compound NameN-[5-bromo-2-(dimethylamino)phenyl]-2-(prop-2-ynylamino)acetamide
PubChem CID79286745
Molecular FormulaC13H16BrN3O
Molecular Weight310.20 g/mol
Exact Mass309.05
IUPAC NameN-[5-bromo-2-(dimethylamino)phenyl]-2-(prop-2-ynylamino)acetamide
SMILESC#CCNCC(=O)Nc1cc(Br)ccc1N(C)C
InChIInChI=1S/C13H16BrN3O/c1-4-7-15-9-13(18)16-11-8-10(14)5-6-12(11)17(2)3/h1,5-6,8,15H,7,9H2,2-3H3,(H,16,18)
InChIKeyIXYHHPSXSOSOHV-UHFFFAOYSA-N
XLogP1.68
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-2-chlorophenyl)-2-(prop-2-ynylamino)acetamide
CID 112722691
N-[4-(dimethylamino)-3-pyridinyl]-2-(prop-2-ynylamino)acetamide
CID 79287454
N-[5-bromo-2-(dimethylamino)phenyl]acetamide
CID 60651446
N-[5-bromo-2-(dimethylamino)phenyl]-3-(ethylamino)propanamide
CID 62833936
N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-(prop-2-ynylamino)acetamide
CID 103193297
4-bromo-3-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
CID 114003942
N-[5-bromo-2-(dimethylamino)phenyl]-2-chloropropanamide
CID 43700570
N-[5-bromo-2-(dimethylamino)phenyl]-2-methyl-3-(methylamino)propanamide
CID 79196694
(2S)-2-amino-N-[5-bromo-2-(dimethylamino)phenyl]butanamide
CID 79024173
N-[3-(dimethylamino)phenyl]-2-(prop-2-ynylamino)acetamide
CID 113297619
4-[5-bromo-2-(dimethylamino)anilino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992511
N-[5-bromo-2-(dimethylamino)phenyl]-2-(methylamino)propanamide
CID 62639676

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-(dimethylamino)phenyl]-2-(prop-2-ynylamino)acetamide?
The IUPAC name of N-[5-bromo-2-(dimethylamino)phenyl]-2-(prop-2-ynylamino)acetamide (CID 79286745) is N-[5-bromo-2-(dimethylamino)phenyl]-2-(prop-2-ynylamino)acetamide.
What is the SMILES notation for N-[5-bromo-2-(dimethylamino)phenyl]-2-(prop-2-ynylamino)acetamide?
The canonical SMILES for N-[5-bromo-2-(dimethylamino)phenyl]-2-(prop-2-ynylamino)acetamide is C#CCNCC(=O)Nc1cc(Br)ccc1N(C)C.
What is the InChIKey of N-[5-bromo-2-(dimethylamino)phenyl]-2-(prop-2-ynylamino)acetamide?
The InChIKey is IXYHHPSXSOSOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-4-7-15-9-13(18)16-11-8-10(14)5-6-12(11)17(2)3/h1,5-6,8,15H,7,9H2,2-3H3,(H,16,18).
What are the key properties of N-[5-bromo-2-(dimethylamino)phenyl]-2-(prop-2-ynylamino)acetamide?
N-[5-bromo-2-(dimethylamino)phenyl]-2-(prop-2-ynylamino)acetamide has a molecular weight of 310.20 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-(dimethylamino)phenyl]-2-(prop-2-ynylamino)acetamide is sourced from PubChem (CID 79286745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).