4-[2-chloro-4-(methylaminomethyl)phenoxy]-N-methylbutanamide

C13H19ClN2O2 — CID 63889885

IUPAC4-[2-chloro-4-(methylaminomethyl)phenoxy]-N-methylbutanamide
SMILESCNCc1ccc(OCCCC(=O)NC)c(Cl)c1
InChIInChI=1S/C13H19ClN2O2/c1-15-9-10-5-6-12(11(14)8-10)18-7-3-4-13(17)16-2/h5-6,8,15H,3-4,7,9H2,1-2H3,(H,16,17)
InChIKeyUNTPUOYYYJCOBX-UHFFFAOYSA-N
MW270.76 g/mol
LogP1.96
Rot. Bonds7

About 4-[2-chloro-4-(methylaminomethyl)phenoxy]-N-methylbutanamide

4-[2-chloro-4-(methylaminomethyl)phenoxy]-N-methylbutanamide (PubChem CID 63889885) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 4-[2-chloro-4-(methylaminomethyl)phenoxy]-N-methylbutanamide.

Molecular Properties

Compound Name4-[2-chloro-4-(methylaminomethyl)phenoxy]-N-methylbutanamide
PubChem CID63889885
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name4-[2-chloro-4-(methylaminomethyl)phenoxy]-N-methylbutanamide
SMILESCNCc1ccc(OCCCC(=O)NC)c(Cl)c1
InChIInChI=1S/C13H19ClN2O2/c1-15-9-10-5-6-12(11(14)8-10)18-7-3-4-13(17)16-2/h5-6,8,15H,3-4,7,9H2,1-2H3,(H,16,17)
InChIKeyUNTPUOYYYJCOBX-UHFFFAOYSA-N
XLogP1.96
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 51.96
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-[2-chloro-4-(propylaminomethyl)phenoxy]-N-methylbutanamide
CID 63890097
4-[4-(2-aminopropyl)-2-chlorophenoxy]-N-methylbutanamide
CID 63890599
3-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]-N-methylpropanamide
CID 63058039
4-[4-chloro-2-(methylaminomethyl)phenoxy]-N-methylbutanamide
CID 63890303
4-(2-chloro-4-formylphenoxy)-N-methylbutanamide
CID 63890999
3-chloro-4-[4-(methylamino)-4-oxobutoxy]benzenesulfonyl chloride
CID 82916549
1-(3-chloro-4-propoxyphenyl)-N-methylmethanamine;hydrochloride
CID 132843394
N-methyl-4-[4-(methylaminomethyl)phenoxy]butanamide
CID 63892447
1-[3-chloro-4-[3-(2-methoxyethoxy)propoxy]phenyl]-N-methylmethanamine
CID 103409031
4-[2-bromo-4-(ethylaminomethyl)phenoxy]-N-methylbutanamide
CID 63891379
1-[3-chloro-4-(3-phenoxypropoxy)phenyl]-N-methylmethanamine
CID 62936941
2-[2-bromo-4-(methylaminomethyl)phenoxy]-N-methylacetamide
CID 63044978

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-(methylaminomethyl)phenoxy]-N-methylbutanamide?
The IUPAC name of 4-[2-chloro-4-(methylaminomethyl)phenoxy]-N-methylbutanamide (CID 63889885) is 4-[2-chloro-4-(methylaminomethyl)phenoxy]-N-methylbutanamide.
What is the SMILES notation for 4-[2-chloro-4-(methylaminomethyl)phenoxy]-N-methylbutanamide?
The canonical SMILES for 4-[2-chloro-4-(methylaminomethyl)phenoxy]-N-methylbutanamide is CNCc1ccc(OCCCC(=O)NC)c(Cl)c1.
What is the InChIKey of 4-[2-chloro-4-(methylaminomethyl)phenoxy]-N-methylbutanamide?
The InChIKey is UNTPUOYYYJCOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-15-9-10-5-6-12(11(14)8-10)18-7-3-4-13(17)16-2/h5-6,8,15H,3-4,7,9H2,1-2H3,(H,16,17).
What are the key properties of 4-[2-chloro-4-(methylaminomethyl)phenoxy]-N-methylbutanamide?
4-[2-chloro-4-(methylaminomethyl)phenoxy]-N-methylbutanamide has a molecular weight of 270.76 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(methylaminomethyl)phenoxy]-N-methylbutanamide is sourced from PubChem (CID 63889885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).