2-chloro-5-fluoro-N,4-dimethyl-N-[3-(methylamino)propyl]benzamide

C13H18ClFN2O — CID 117045006

IUPAC2-chloro-5-fluoro-N,4-dimethyl-N-[3-(methylamino)propyl]benzamide
SMILESCNCCCN(C)C(=O)c1cc(F)c(C)cc1Cl
InChIInChI=1S/C13H18ClFN2O/c1-9-7-11(14)10(8-12(9)15)13(18)17(3)6-4-5-16-2/h7-8,16H,4-6H2,1-3H3
InChIKeySSXJDTZKXJVTHR-UHFFFAOYSA-N
MW272.75 g/mol
LogP2.47
Rot. Bonds5

About 2-chloro-5-fluoro-N,4-dimethyl-N-[3-(methylamino)propyl]benzamide

2-chloro-5-fluoro-N,4-dimethyl-N-[3-(methylamino)propyl]benzamide (PubChem CID 117045006) has the molecular formula C13H18ClFN2O and a molecular weight of 272.75 g/mol. Its IUPAC name is 2-chloro-5-fluoro-N,4-dimethyl-N-[3-(methylamino)propyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-fluoro-N,4-dimethyl-N-[3-(methylamino)propyl]benzamide
PubChem CID117045006
Molecular FormulaC13H18ClFN2O
Molecular Weight272.75 g/mol
Exact Mass272.11
IUPAC Name2-chloro-5-fluoro-N,4-dimethyl-N-[3-(methylamino)propyl]benzamide
SMILESCNCCCN(C)C(=O)c1cc(F)c(C)cc1Cl
InChIInChI=1S/C13H18ClFN2O/c1-9-7-11(14)10(8-12(9)15)13(18)17(3)6-4-5-16-2/h7-8,16H,4-6H2,1-3H3
InChIKeySSXJDTZKXJVTHR-UHFFFAOYSA-N
XLogP2.47
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-fluoro-N-(3-hydroxypropyl)-N,4-dimethylbenzamide
CID 117045026
N-(3-aminopropyl)-2-chloro-5-fluoro-N,4-dimethylbenzamide
CID 117045005
2-chloro-5-fluoro-N,4-dimethyl-N-(2-oxopropyl)benzamide
CID 117045039
2,4-dichloro-5-fluoro-N-(5-hydroxypentyl)-N-methylbenzamide
CID 107202624
2-chloro-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzamide
CID 117044380
2-chloro-5-fluoro-N-(2-hydroxyethyl)-4-methylbenzamide
CID 117044379
2-chloro-5-fluoro-N,4-dimethylbenzamide
CID 116827653
2-chloro-5-hydroxy-N-methyl-N-[2-(methylamino)ethyl]benzamide
CID 106500873
2-chloro-5-fluoro-N,4-dimethyl-N-[4-(methylamino)cyclohexyl]benzamide
CID 117045024
N-(5-aminopentyl)-2,4-difluoro-N,5-dimethylbenzamide
CID 107206627
1-(2-chloro-5-fluoro-4-methylphenyl)-2-hydroxy-3-(methylamino)propan-1-one
CID 116826851
3-(2-chloro-5-fluoro-4-methylphenyl)-N-methylpropan-1-amine
CID 116924706

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-N,4-dimethyl-N-[3-(methylamino)propyl]benzamide?
The IUPAC name of 2-chloro-5-fluoro-N,4-dimethyl-N-[3-(methylamino)propyl]benzamide (CID 117045006) is 2-chloro-5-fluoro-N,4-dimethyl-N-[3-(methylamino)propyl]benzamide.
What is the SMILES notation for 2-chloro-5-fluoro-N,4-dimethyl-N-[3-(methylamino)propyl]benzamide?
The canonical SMILES for 2-chloro-5-fluoro-N,4-dimethyl-N-[3-(methylamino)propyl]benzamide is CNCCCN(C)C(=O)c1cc(F)c(C)cc1Cl.
What is the InChIKey of 2-chloro-5-fluoro-N,4-dimethyl-N-[3-(methylamino)propyl]benzamide?
The InChIKey is SSXJDTZKXJVTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O/c1-9-7-11(14)10(8-12(9)15)13(18)17(3)6-4-5-16-2/h7-8,16H,4-6H2,1-3H3.
What are the key properties of 2-chloro-5-fluoro-N,4-dimethyl-N-[3-(methylamino)propyl]benzamide?
2-chloro-5-fluoro-N,4-dimethyl-N-[3-(methylamino)propyl]benzamide has a molecular weight of 272.75 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-N,4-dimethyl-N-[3-(methylamino)propyl]benzamide is sourced from PubChem (CID 117045006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).