3-[[2-(3-aminoprop-1-ynyl)phenyl]methyl-methylamino]-N,2-dimethylpropanamide

C16H23N3O — CID 106917845

IUPAC3-[[2-(3-aminoprop-1-ynyl)phenyl]methyl-methylamino]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)CN(C)Cc1ccccc1C#CCN
InChIInChI=1S/C16H23N3O/c1-13(16(20)18-2)11-19(3)12-15-8-5-4-7-14(15)9-6-10-17/h4-5,7-8,13H,10-12,17H2,1-3H3,(H,18,20)
InChIKeyGIAYMSVIHXZFQI-UHFFFAOYSA-N
MW273.38 g/mol
LogP0.81
Rot. Bonds5

About 3-[[2-(3-aminoprop-1-ynyl)phenyl]methyl-methylamino]-N,2-dimethylpropanamide

3-[[2-(3-aminoprop-1-ynyl)phenyl]methyl-methylamino]-N,2-dimethylpropanamide (PubChem CID 106917845) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-[[2-(3-aminoprop-1-ynyl)phenyl]methyl-methylamino]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[[2-(3-aminoprop-1-ynyl)phenyl]methyl-methylamino]-N,2-dimethylpropanamide
PubChem CID106917845
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name3-[[2-(3-aminoprop-1-ynyl)phenyl]methyl-methylamino]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)CN(C)Cc1ccccc1C#CCN
InChIInChI=1S/C16H23N3O/c1-13(16(20)18-2)11-19(3)12-15-8-5-4-7-14(15)9-6-10-17/h4-5,7-8,13H,10-12,17H2,1-3H3,(H,18,20)
InChIKeyGIAYMSVIHXZFQI-UHFFFAOYSA-N
XLogP0.81
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N,2-dimethylpropan-1-amine
CID 54969275
3-[(2-carbamothioylphenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 106915708
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylpropanamide
CID 54966873
3-[2-[[2-methoxyethyl(methyl)amino]methyl]phenyl]prop-2-yn-1-amine
CID 54969808
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylpentan-1-amine
CID 54969470
3-[2-[[methyl(2-phenylethyl)amino]methyl]phenyl]prop-2-yn-1-amine
CID 65488226
3-[(5-amino-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 106914812
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methoxy-N-methylpropan-1-amine
CID 63009322
2-(3-aminoprop-1-ynyl)-N-methylbenzamide
CID 60820705
3-[(2-amino-4-bromophenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 106914748
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylethanesulfonamide
CID 54966428
3-[(5-bromo-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 103887345

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-aminoprop-1-ynyl)phenyl]methyl-methylamino]-N,2-dimethylpropanamide?
The IUPAC name of 3-[[2-(3-aminoprop-1-ynyl)phenyl]methyl-methylamino]-N,2-dimethylpropanamide (CID 106917845) is 3-[[2-(3-aminoprop-1-ynyl)phenyl]methyl-methylamino]-N,2-dimethylpropanamide.
What is the SMILES notation for 3-[[2-(3-aminoprop-1-ynyl)phenyl]methyl-methylamino]-N,2-dimethylpropanamide?
The canonical SMILES for 3-[[2-(3-aminoprop-1-ynyl)phenyl]methyl-methylamino]-N,2-dimethylpropanamide is CNC(=O)C(C)CN(C)Cc1ccccc1C#CCN.
What is the InChIKey of 3-[[2-(3-aminoprop-1-ynyl)phenyl]methyl-methylamino]-N,2-dimethylpropanamide?
The InChIKey is GIAYMSVIHXZFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-13(16(20)18-2)11-19(3)12-15-8-5-4-7-14(15)9-6-10-17/h4-5,7-8,13H,10-12,17H2,1-3H3,(H,18,20).
What are the key properties of 3-[[2-(3-aminoprop-1-ynyl)phenyl]methyl-methylamino]-N,2-dimethylpropanamide?
3-[[2-(3-aminoprop-1-ynyl)phenyl]methyl-methylamino]-N,2-dimethylpropanamide has a molecular weight of 273.38 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-aminoprop-1-ynyl)phenyl]methyl-methylamino]-N,2-dimethylpropanamide is sourced from PubChem (CID 106917845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).