N-[5-bromo-2-(dimethylamino)phenyl]-3-(ethylamino)propanamide

C13H20BrN3O — CID 62833936

IUPACN-[5-bromo-2-(dimethylamino)phenyl]-3-(ethylamino)propanamide
SMILESCCNCCC(=O)Nc1cc(Br)ccc1N(C)C
InChIInChI=1S/C13H20BrN3O/c1-4-15-8-7-13(18)16-11-9-10(14)5-6-12(11)17(2)3/h5-6,9,15H,4,7-8H2,1-3H3,(H,16,18)
InChIKeyCTXFWOGQOAVRJE-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.45
Rot. Bonds6

About N-[5-bromo-2-(dimethylamino)phenyl]-3-(ethylamino)propanamide

N-[5-bromo-2-(dimethylamino)phenyl]-3-(ethylamino)propanamide (PubChem CID 62833936) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is N-[5-bromo-2-(dimethylamino)phenyl]-3-(ethylamino)propanamide.

Molecular Properties

Compound NameN-[5-bromo-2-(dimethylamino)phenyl]-3-(ethylamino)propanamide
PubChem CID62833936
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC NameN-[5-bromo-2-(dimethylamino)phenyl]-3-(ethylamino)propanamide
SMILESCCNCCC(=O)Nc1cc(Br)ccc1N(C)C
InChIInChI=1S/C13H20BrN3O/c1-4-15-8-7-13(18)16-11-9-10(14)5-6-12(11)17(2)3/h5-6,9,15H,4,7-8H2,1-3H3,(H,16,18)
InChIKeyCTXFWOGQOAVRJE-UHFFFAOYSA-N
XLogP2.45
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-2-ethylphenyl)-3-(ethylamino)propanamide
CID 81291962
N-(4-bromo-2-fluorophenyl)-3-(ethylamino)propanamide
CID 62832838
N-[5-bromo-2-(dimethylamino)phenyl]acetamide
CID 60651446
N-[5-bromo-2-(dimethylamino)phenyl]-2-(prop-2-ynylamino)acetamide
CID 79286745
N-[5-bromo-2-(dimethylamino)phenyl]-2-(ethylamino)-2-methylpropanamide
CID 62833937
(2S)-2-amino-N-[5-bromo-2-(dimethylamino)phenyl]butanamide
CID 79024173
N-[5-bromo-2-(dimethylamino)phenyl]-2-chloropropanamide
CID 43700570
N-(5-bromo-2-methylphenyl)butanamide
CID 43806329
N-[5-bromo-2-(dimethylamino)phenyl]-2-methyl-3-(methylamino)propanamide
CID 79196694
N-[4-(dimethylamino)phenyl]-3-(ethylamino)propanamide
CID 62832499
N-(4-bromo-2,3-dichlorophenyl)-3-(ethylamino)propanamide
CID 107790244
4-[5-bromo-2-(dimethylamino)anilino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992511

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-(dimethylamino)phenyl]-3-(ethylamino)propanamide?
The IUPAC name of N-[5-bromo-2-(dimethylamino)phenyl]-3-(ethylamino)propanamide (CID 62833936) is N-[5-bromo-2-(dimethylamino)phenyl]-3-(ethylamino)propanamide.
What is the SMILES notation for N-[5-bromo-2-(dimethylamino)phenyl]-3-(ethylamino)propanamide?
The canonical SMILES for N-[5-bromo-2-(dimethylamino)phenyl]-3-(ethylamino)propanamide is CCNCCC(=O)Nc1cc(Br)ccc1N(C)C.
What is the InChIKey of N-[5-bromo-2-(dimethylamino)phenyl]-3-(ethylamino)propanamide?
The InChIKey is CTXFWOGQOAVRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-4-15-8-7-13(18)16-11-9-10(14)5-6-12(11)17(2)3/h5-6,9,15H,4,7-8H2,1-3H3,(H,16,18).
What are the key properties of N-[5-bromo-2-(dimethylamino)phenyl]-3-(ethylamino)propanamide?
N-[5-bromo-2-(dimethylamino)phenyl]-3-(ethylamino)propanamide has a molecular weight of 314.23 g/mol, XLogP of 2.45, 6 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]-3-(ethylamino)propanamide is sourced from PubChem (CID 62833936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).