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

C13H21N3O — CID 43458823

IUPAC2-[(4-aminophenyl)methyl-ethylamino]-N,N-dimethylacetamide
SMILESCCN(CC(=O)N(C)C)Cc1ccc(N)cc1
InChIInChI=1S/C13H21N3O/c1-4-16(10-13(17)15(2)3)9-11-5-7-12(14)8-6-11/h5-8H,4,9-10,14H2,1-3H3
InChIKeyOHUOQPUOQJLWLC-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.18
Rot. Bonds5

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

2-[(4-aminophenyl)methyl-ethylamino]-N,N-dimethylacetamide (PubChem CID 43458823) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methyl-ethylamino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(4-aminophenyl)methyl-ethylamino]-N,N-dimethylacetamide
PubChem CID43458823
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name2-[(4-aminophenyl)methyl-ethylamino]-N,N-dimethylacetamide
SMILESCCN(CC(=O)N(C)C)Cc1ccc(N)cc1
InChIInChI=1S/C13H21N3O/c1-4-16(10-13(17)15(2)3)9-11-5-7-12(14)8-6-11/h5-8H,4,9-10,14H2,1-3H3
InChIKeyOHUOQPUOQJLWLC-UHFFFAOYSA-N
XLogP1.18
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[ethyl-[(4-methylphenyl)methyl]amino]-N,N-dimethylacetamide
CID 47053554
2-[(4-cyanophenyl)methyl-ethylamino]-N,N-dimethylacetamide
CID 60968945
2-[(4-aminophenyl)methyl-ethylamino]-N-carbamoylacetamide
CID 43383866
2-[(4-amino-2-bromophenyl)methyl-ethylamino]-N,N-dimethylacetamide
CID 60792944
2-[(2-amino-4-pyridinyl)methyl-ethylamino]-N,N-dimethylacetamide
CID 62465889
2-[(4-aminophenyl)methyl-cyclopropylamino]-N,N-dimethylacetamide
CID 43384089
2-[2-[2-[(4-aminophenyl)methyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-ethylamino]acetate;methane
CID 160504488
2-[(4-aminophenyl)methyl-ethylamino]-N-(2-methylpropyl)acetamide
CID 43458829
2-[(4-aminophenyl)methyl-ethylamino]-N-pentan-2-ylacetamide
CID 61489645
2-[ethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]-N,N-dimethylacetamide
CID 82978813
1-[(4-aminophenyl)methyl]-3-ethyl-1,3-dimethylurea
CID 79159501
2-[(4-carbamothioyl-3-methoxyphenyl)methyl-ethylamino]-N,N-dimethylacetamide
CID 106788800

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)methyl-ethylamino]-N,N-dimethylacetamide?
The IUPAC name of 2-[(4-aminophenyl)methyl-ethylamino]-N,N-dimethylacetamide (CID 43458823) is 2-[(4-aminophenyl)methyl-ethylamino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(4-aminophenyl)methyl-ethylamino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(4-aminophenyl)methyl-ethylamino]-N,N-dimethylacetamide is CCN(CC(=O)N(C)C)Cc1ccc(N)cc1.
What is the InChIKey of 2-[(4-aminophenyl)methyl-ethylamino]-N,N-dimethylacetamide?
The InChIKey is OHUOQPUOQJLWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-4-16(10-13(17)15(2)3)9-11-5-7-12(14)8-6-11/h5-8H,4,9-10,14H2,1-3H3.
What are the key properties of 2-[(4-aminophenyl)methyl-ethylamino]-N,N-dimethylacetamide?
2-[(4-aminophenyl)methyl-ethylamino]-N,N-dimethylacetamide has a molecular weight of 235.33 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)methyl-ethylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 43458823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).