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

C13H19ClN2O2 — CID 63890303

IUPAC4-[4-chloro-2-(methylaminomethyl)phenoxy]-N-methylbutanamide
SMILESCNCc1cc(Cl)ccc1OCCCC(=O)NC
InChIInChI=1S/C13H19ClN2O2/c1-15-9-10-8-11(14)5-6-12(10)18-7-3-4-13(17)16-2/h5-6,8,15H,3-4,7,9H2,1-2H3,(H,16,17)
InChIKeyXHGHLCQOMADJDV-UHFFFAOYSA-N
MW270.76 g/mol
LogP1.96
Rot. Bonds7

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

4-[4-chloro-2-(methylaminomethyl)phenoxy]-N-methylbutanamide (PubChem CID 63890303) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 4-[4-chloro-2-(methylaminomethyl)phenoxy]-N-methylbutanamide.

Molecular Properties

Compound Name4-[4-chloro-2-(methylaminomethyl)phenoxy]-N-methylbutanamide
PubChem CID63890303
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name4-[4-chloro-2-(methylaminomethyl)phenoxy]-N-methylbutanamide
SMILESCNCc1cc(Cl)ccc1OCCCC(=O)NC
InChIInChI=1S/C13H19ClN2O2/c1-15-9-10-8-11(14)5-6-12(10)18-7-3-4-13(17)16-2/h5-6,8,15H,3-4,7,9H2,1-2H3,(H,16,17)
InChIKeyXHGHLCQOMADJDV-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-(methylaminomethyl)phenoxy]-N-methylbutanamide
CID 63889885
4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-N-methylbutanamide
CID 104664360
1-[5-chloro-2-(3-methylsulfonylpropoxy)phenyl]-N-methylmethanamine
CID 55160595
3-[4-bromo-2-(methylaminomethyl)phenoxy]-N-methylpropanamide
CID 62325278
2-[4-chloro-2-(methylaminomethyl)phenoxy]-N-prop-2-enylacetamide
CID 60881072
1-[5-chloro-2-(3,3,3-trifluoropropoxy)phenyl]-N-methylmethanamine
CID 64554992
2-[4-chloro-2-(methylaminomethyl)phenoxy]-N-phenylacetamide
CID 43277899
4-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]-N-methylbutanamide
CID 63890091
4-[4-(2-aminopropyl)-2-chlorophenoxy]-N-methylbutanamide
CID 63890599
2-[4-chloro-2-(methylaminomethyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 61492473
3-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]propanamide
CID 63056878
4-(2-chloro-4-formylphenoxy)-N-methylbutanamide
CID 63890999

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-(methylaminomethyl)phenoxy]-N-methylbutanamide?
The IUPAC name of 4-[4-chloro-2-(methylaminomethyl)phenoxy]-N-methylbutanamide (CID 63890303) is 4-[4-chloro-2-(methylaminomethyl)phenoxy]-N-methylbutanamide.
What is the SMILES notation for 4-[4-chloro-2-(methylaminomethyl)phenoxy]-N-methylbutanamide?
The canonical SMILES for 4-[4-chloro-2-(methylaminomethyl)phenoxy]-N-methylbutanamide is CNCc1cc(Cl)ccc1OCCCC(=O)NC.
What is the InChIKey of 4-[4-chloro-2-(methylaminomethyl)phenoxy]-N-methylbutanamide?
The InChIKey is XHGHLCQOMADJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-15-9-10-8-11(14)5-6-12(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-[4-chloro-2-(methylaminomethyl)phenoxy]-N-methylbutanamide?
4-[4-chloro-2-(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-[4-chloro-2-(methylaminomethyl)phenoxy]-N-methylbutanamide is sourced from PubChem (CID 63890303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).