2-[(4-amino-2-bromophenyl)methyl-ethylamino]-N,N-dimethylacetamide

C13H20BrN3O — CID 60792944

IUPAC2-[(4-amino-2-bromophenyl)methyl-ethylamino]-N,N-dimethylacetamide
SMILESCCN(CC(=O)N(C)C)Cc1ccc(N)cc1Br
InChIInChI=1S/C13H20BrN3O/c1-4-17(9-13(18)16(2)3)8-10-5-6-11(15)7-12(10)14/h5-7H,4,8-9,15H2,1-3H3
InChIKeyCBFYWBHNNPJHDR-UHFFFAOYSA-N
MW314.23 g/mol
LogP1.94
Rot. Bonds5

About 2-[(4-amino-2-bromophenyl)methyl-ethylamino]-N,N-dimethylacetamide

2-[(4-amino-2-bromophenyl)methyl-ethylamino]-N,N-dimethylacetamide (PubChem CID 60792944) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 2-[(4-amino-2-bromophenyl)methyl-ethylamino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(4-amino-2-bromophenyl)methyl-ethylamino]-N,N-dimethylacetamide
PubChem CID60792944
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name2-[(4-amino-2-bromophenyl)methyl-ethylamino]-N,N-dimethylacetamide
SMILESCCN(CC(=O)N(C)C)Cc1ccc(N)cc1Br
InChIInChI=1S/C13H20BrN3O/c1-4-17(9-13(18)16(2)3)8-10-5-6-11(15)7-12(10)14/h5-7H,4,8-9,15H2,1-3H3
InChIKeyCBFYWBHNNPJHDR-UHFFFAOYSA-N
XLogP1.94
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(4-amino-2-bromophenyl)methyl-ethylamino]-N,N-dimethylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-amino-2-bromophenyl)methyl-ethylamino]acetamide
CID 103101438
3-bromo-4-(diethylaminomethyl)aniline
CID 60795845
2-[(4-aminophenyl)methyl-ethylamino]-N,N-dimethylacetamide
CID 43458823
N'-[(4-amino-2-bromophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
CID 102991581
2-[(6-amino-1H-benzimidazol-2-yl)methyl-ethylamino]-N,N-dimethylacetamide
CID 43588107
2-[ethyl-[(5-fluoro-2-hydroxyphenyl)methyl]amino]-N,N-dimethylacetamide
CID 103947530
2-[(4-carbamothioyl-2-chlorophenyl)methyl-ethylamino]-N,N-dimethylacetamide
CID 102666131
ethyl 2-(4-amino-2-bromophenyl)acetate
CID 170997064
2-[ethyl-[[2-fluoro-5-(hydrazinecarbonyl)phenyl]methyl]amino]-N,N-dimethylacetamide
CID 107458547
N-(4-amino-2-methylphenyl)-2-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]acetamide
CID 43588199
2-[(2-amino-4-pyridinyl)methyl-ethylamino]-N,N-dimethylacetamide
CID 62465889
3-bromo-4-[[methyl(2-methylbutan-2-yl)amino]methyl]aniline
CID 63983056

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-2-bromophenyl)methyl-ethylamino]-N,N-dimethylacetamide?
The IUPAC name of 2-[(4-amino-2-bromophenyl)methyl-ethylamino]-N,N-dimethylacetamide (CID 60792944) is 2-[(4-amino-2-bromophenyl)methyl-ethylamino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(4-amino-2-bromophenyl)methyl-ethylamino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(4-amino-2-bromophenyl)methyl-ethylamino]-N,N-dimethylacetamide is CCN(CC(=O)N(C)C)Cc1ccc(N)cc1Br.
What is the InChIKey of 2-[(4-amino-2-bromophenyl)methyl-ethylamino]-N,N-dimethylacetamide?
The InChIKey is CBFYWBHNNPJHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-4-17(9-13(18)16(2)3)8-10-5-6-11(15)7-12(10)14/h5-7H,4,8-9,15H2,1-3H3.
What are the key properties of 2-[(4-amino-2-bromophenyl)methyl-ethylamino]-N,N-dimethylacetamide?
2-[(4-amino-2-bromophenyl)methyl-ethylamino]-N,N-dimethylacetamide has a molecular weight of 314.23 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-2-bromophenyl)methyl-ethylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 60792944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).