3-[(2-amino-4-bromophenyl)methyl-methylamino]-N,2-dimethylpropanamide

C13H20BrN3O — CID 106914748

IUPAC3-[(2-amino-4-bromophenyl)methyl-methylamino]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)CN(C)Cc1ccc(Br)cc1N
InChIInChI=1S/C13H20BrN3O/c1-9(13(18)16-2)7-17(3)8-10-4-5-11(14)6-12(10)15/h4-6,9H,7-8,15H2,1-3H3,(H,16,18)
InChIKeyNBBKAYKWZJGFOU-UHFFFAOYSA-N
MW314.23 g/mol
LogP1.85
Rot. Bonds5

About 3-[(2-amino-4-bromophenyl)methyl-methylamino]-N,2-dimethylpropanamide

3-[(2-amino-4-bromophenyl)methyl-methylamino]-N,2-dimethylpropanamide (PubChem CID 106914748) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 3-[(2-amino-4-bromophenyl)methyl-methylamino]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[(2-amino-4-bromophenyl)methyl-methylamino]-N,2-dimethylpropanamide
PubChem CID106914748
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name3-[(2-amino-4-bromophenyl)methyl-methylamino]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)CN(C)Cc1ccc(Br)cc1N
InChIInChI=1S/C13H20BrN3O/c1-9(13(18)16-2)7-17(3)8-10-4-5-11(14)6-12(10)15/h4-6,9H,7-8,15H2,1-3H3,(H,16,18)
InChIKeyNBBKAYKWZJGFOU-UHFFFAOYSA-N
XLogP1.85
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-bromo-2-fluorophenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 103722519
3-[(5-bromo-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 103887345
5-bromo-2-[[methyl(2-methylpropyl)amino]methyl]aniline
CID 79712299
3-[(5-amino-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 106914812
2-[(2-amino-4-bromophenyl)methyl-methylamino]ethanol
CID 114380401
5-bromo-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline
CID 81055796
3-[(2-carbamothioylphenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 106915708
3-[(4-cyano-2-fluorophenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 103722515
2-[4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]methyl]phenyl]acetic acid
CID 106916306
4-bromo-2-hydroxy-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]benzamide
CID 103722401
3-[[2-(3-aminoprop-1-ynyl)phenyl]methyl-methylamino]-N,2-dimethylpropanamide
CID 106917845
3-[(6-amino-3-pyridinyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 104870323

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-bromophenyl)methyl-methylamino]-N,2-dimethylpropanamide?
The IUPAC name of 3-[(2-amino-4-bromophenyl)methyl-methylamino]-N,2-dimethylpropanamide (CID 106914748) is 3-[(2-amino-4-bromophenyl)methyl-methylamino]-N,2-dimethylpropanamide.
What is the SMILES notation for 3-[(2-amino-4-bromophenyl)methyl-methylamino]-N,2-dimethylpropanamide?
The canonical SMILES for 3-[(2-amino-4-bromophenyl)methyl-methylamino]-N,2-dimethylpropanamide is CNC(=O)C(C)CN(C)Cc1ccc(Br)cc1N.
What is the InChIKey of 3-[(2-amino-4-bromophenyl)methyl-methylamino]-N,2-dimethylpropanamide?
The InChIKey is NBBKAYKWZJGFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-9(13(18)16-2)7-17(3)8-10-4-5-11(14)6-12(10)15/h4-6,9H,7-8,15H2,1-3H3,(H,16,18).
What are the key properties of 3-[(2-amino-4-bromophenyl)methyl-methylamino]-N,2-dimethylpropanamide?
3-[(2-amino-4-bromophenyl)methyl-methylamino]-N,2-dimethylpropanamide has a molecular weight of 314.23 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-4-bromophenyl)methyl-methylamino]-N,2-dimethylpropanamide is sourced from PubChem (CID 106914748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).