3-[4-chloro-N-methyl-2-(propylaminomethyl)anilino]-N,2-dimethylpropanamide

C16H26ClN3O — CID 106916871

IUPAC3-[4-chloro-N-methyl-2-(propylaminomethyl)anilino]-N,2-dimethylpropanamide
SMILESCCCNCc1cc(Cl)ccc1N(C)CC(C)C(=O)NC
InChIInChI=1S/C16H26ClN3O/c1-5-8-19-10-13-9-14(17)6-7-15(13)20(4)11-12(2)16(21)18-3/h6-7,9,12,19H,5,8,10-11H2,1-4H3,(H,18,21)
InChIKeyBFSYIXLQWTYZFZ-UHFFFAOYSA-N
MW311.86 g/mol
LogP2.66
Rot. Bonds8

About 3-[4-chloro-N-methyl-2-(propylaminomethyl)anilino]-N,2-dimethylpropanamide

3-[4-chloro-N-methyl-2-(propylaminomethyl)anilino]-N,2-dimethylpropanamide (PubChem CID 106916871) has the molecular formula C16H26ClN3O and a molecular weight of 311.86 g/mol. Its IUPAC name is 3-[4-chloro-N-methyl-2-(propylaminomethyl)anilino]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[4-chloro-N-methyl-2-(propylaminomethyl)anilino]-N,2-dimethylpropanamide
PubChem CID106916871
Molecular FormulaC16H26ClN3O
Molecular Weight311.86 g/mol
Exact Mass311.18
IUPAC Name3-[4-chloro-N-methyl-2-(propylaminomethyl)anilino]-N,2-dimethylpropanamide
SMILESCCCNCc1cc(Cl)ccc1N(C)CC(C)C(=O)NC
InChIInChI=1S/C16H26ClN3O/c1-5-8-19-10-13-9-14(17)6-7-15(13)20(4)11-12(2)16(21)18-3/h6-7,9,12,19H,5,8,10-11H2,1-4H3,(H,18,21)
InChIKeyBFSYIXLQWTYZFZ-UHFFFAOYSA-N
XLogP2.66
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.86
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(2,2-difluoroethyl)-N-methyl-2-(propylaminomethyl)aniline
CID 114853665
2-[4-chloro-N-methyl-2-(propylaminomethyl)anilino]-N,N-dimethylacetamide
CID 114848185
2-[4-chloro-N-methyl-2-(propylaminomethyl)anilino]ethanol
CID 114848634
4-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-(propylaminomethyl)aniline
CID 114851544
4-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]-2-(propylaminomethyl)aniline
CID 114851509
4-chloro-2-(ethylaminomethyl)-N-methyl-N-propylaniline
CID 114848022
2-[4-chloro-2-(ethylaminomethyl)-N-methylanilino]-N-propan-2-ylacetamide
CID 114850041
(E)-3-[4-chloro-2-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid
CID 106916919
3-[2-chloro-4-(hydroxymethyl)-N-methylanilino]-N,2-dimethylpropanamide
CID 106916419
4-chloro-N-cyclopropyl-N-(2-methylpropyl)-2-(propylaminomethyl)aniline
CID 114849913
4-fluoro-N-methyl-N-(2-methylpropyl)-2-(propylaminomethyl)aniline
CID 43313970
4-chloro-N-cyclohexyl-N-methyl-2-(propylaminomethyl)aniline
CID 114847451

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-N-methyl-2-(propylaminomethyl)anilino]-N,2-dimethylpropanamide?
The IUPAC name of 3-[4-chloro-N-methyl-2-(propylaminomethyl)anilino]-N,2-dimethylpropanamide (CID 106916871) is 3-[4-chloro-N-methyl-2-(propylaminomethyl)anilino]-N,2-dimethylpropanamide.
What is the SMILES notation for 3-[4-chloro-N-methyl-2-(propylaminomethyl)anilino]-N,2-dimethylpropanamide?
The canonical SMILES for 3-[4-chloro-N-methyl-2-(propylaminomethyl)anilino]-N,2-dimethylpropanamide is CCCNCc1cc(Cl)ccc1N(C)CC(C)C(=O)NC.
What is the InChIKey of 3-[4-chloro-N-methyl-2-(propylaminomethyl)anilino]-N,2-dimethylpropanamide?
The InChIKey is BFSYIXLQWTYZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3O/c1-5-8-19-10-13-9-14(17)6-7-15(13)20(4)11-12(2)16(21)18-3/h6-7,9,12,19H,5,8,10-11H2,1-4H3,(H,18,21).
What are the key properties of 3-[4-chloro-N-methyl-2-(propylaminomethyl)anilino]-N,2-dimethylpropanamide?
3-[4-chloro-N-methyl-2-(propylaminomethyl)anilino]-N,2-dimethylpropanamide has a molecular weight of 311.86 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-N-methyl-2-(propylaminomethyl)anilino]-N,2-dimethylpropanamide is sourced from PubChem (CID 106916871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).