4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-N,N-dimethylbutanamide

C15H23ClN2O3 — CID 104664419

IUPAC4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-N,N-dimethylbutanamide
SMILESCNCc1cc(Cl)cc(OC)c1OCCCC(=O)N(C)C
InChIInChI=1S/C15H23ClN2O3/c1-17-10-11-8-12(16)9-13(20-4)15(11)21-7-5-6-14(19)18(2)3/h8-9,17H,5-7,10H2,1-4H3
InChIKeyTVVOZNFYGAVKEC-UHFFFAOYSA-N
MW314.81 g/mol
LogP2.32
Rot. Bonds8

About 4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-N,N-dimethylbutanamide

4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-N,N-dimethylbutanamide (PubChem CID 104664419) has the molecular formula C15H23ClN2O3 and a molecular weight of 314.81 g/mol. Its IUPAC name is 4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-N,N-dimethylbutanamide.

Molecular Properties

Compound Name4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-N,N-dimethylbutanamide
PubChem CID104664419
Molecular FormulaC15H23ClN2O3
Molecular Weight314.81 g/mol
Exact Mass314.14
IUPAC Name4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-N,N-dimethylbutanamide
SMILESCNCc1cc(Cl)cc(OC)c1OCCCC(=O)N(C)C
InChIInChI=1S/C15H23ClN2O3/c1-17-10-11-8-12(16)9-13(20-4)15(11)21-7-5-6-14(19)18(2)3/h8-9,17H,5-7,10H2,1-4H3
InChIKeyTVVOZNFYGAVKEC-UHFFFAOYSA-N
XLogP2.32
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.81
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-N-methylbutanamide
CID 104664360
methyl 3-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]propanoate
CID 104664543
3-[2,4-dichloro-6-(methylaminomethyl)phenoxy]-N,N-dimethylpropanamide
CID 54879135
4-(4-chloro-2-formyl-6-methoxyphenoxy)-N,N-dimethylbutanamide
CID 104665290
4-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-methylbutanamide
CID 104666048
1-[5-chloro-2-(ethoxymethoxy)-3-methoxyphenyl]-N-methylmethanamine
CID 104664444
N,N-dimethyl-4-[2-methyl-6-(methylaminomethyl)phenoxy]butanamide
CID 112608394
1-[5-chloro-3-methoxy-2-[2-(2-methylpropoxy)ethoxy]phenyl]-N-methylmethanamine
CID 106450713
2-[4-chloro-2-(ethylaminomethyl)-6-methoxyphenoxy]-N,N-dimethylethanamine
CID 104664745
N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]ethanamine
CID 114471773
3-[4-chloro-2-methoxy-6-[(2-methylpropylamino)methyl]phenoxy]propanamide
CID 104665105
1-[5-chloro-3-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]-N-methylmethanamine
CID 104664509

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-N,N-dimethylbutanamide?
The IUPAC name of 4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-N,N-dimethylbutanamide (CID 104664419) is 4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-N,N-dimethylbutanamide.
What is the SMILES notation for 4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-N,N-dimethylbutanamide?
The canonical SMILES for 4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-N,N-dimethylbutanamide is CNCc1cc(Cl)cc(OC)c1OCCCC(=O)N(C)C.
What is the InChIKey of 4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-N,N-dimethylbutanamide?
The InChIKey is TVVOZNFYGAVKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O3/c1-17-10-11-8-12(16)9-13(20-4)15(11)21-7-5-6-14(19)18(2)3/h8-9,17H,5-7,10H2,1-4H3.
What are the key properties of 4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-N,N-dimethylbutanamide?
4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-N,N-dimethylbutanamide has a molecular weight of 314.81 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-N,N-dimethylbutanamide is sourced from PubChem (CID 104664419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).