3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]-N,N-dimethylpropanamide

C13H18ClN3O — CID 169367026

IUPAC3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCc1ccccc1/N=C(/N)CCl
InChIInChI=1S/C13H18ClN3O/c1-17(2)13(18)8-7-10-5-3-4-6-11(10)16-12(15)9-14/h3-6H,7-9H2,1-2H3,(H2,15,16)
InChIKeyAZUANUHHVVAICG-UHFFFAOYSA-N
MW267.76 g/mol
LogP1.93
Rot. Bonds5

About 3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]-N,N-dimethylpropanamide

3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]-N,N-dimethylpropanamide (PubChem CID 169367026) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]-N,N-dimethylpropanamide
PubChem CID169367026
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCc1ccccc1/N=C(/N)CCl
InChIInChI=1S/C13H18ClN3O/c1-17(2)13(18)8-7-10-5-3-4-6-11(10)16-12(15)9-14/h3-6H,7-9H2,1-2H3,(H2,15,16)
InChIKeyAZUANUHHVVAICG-UHFFFAOYSA-N
XLogP1.93
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]-N,N-dimethylpropanamide?
The IUPAC name of 3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]-N,N-dimethylpropanamide (CID 169367026) is 3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]-N,N-dimethylpropanamide is CN(C)C(=O)CCc1ccccc1/N=C(/N)CCl.
What is the InChIKey of 3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]-N,N-dimethylpropanamide?
The InChIKey is AZUANUHHVVAICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-17(2)13(18)8-7-10-5-3-4-6-11(10)16-12(15)9-14/h3-6H,7-9H2,1-2H3,(H2,15,16).
What are the key properties of 3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]-N,N-dimethylpropanamide?
3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]-N,N-dimethylpropanamide has a molecular weight of 267.76 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]-N,N-dimethylpropanamide is sourced from PubChem (CID 169367026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).