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

C15H23ClN2O2 — CID 63890097

IUPAC4-[2-chloro-4-(propylaminomethyl)phenoxy]-N-methylbutanamide
SMILESCCCNCc1ccc(OCCCC(=O)NC)c(Cl)c1
InChIInChI=1S/C15H23ClN2O2/c1-3-8-18-11-12-6-7-14(13(16)10-12)20-9-4-5-15(19)17-2/h6-7,10,18H,3-5,8-9,11H2,1-2H3,(H,17,19)
InChIKeyMTTTWCZWGIAARB-UHFFFAOYSA-N
MW298.81 g/mol
LogP2.74
Rot. Bonds9

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

4-[2-chloro-4-(propylaminomethyl)phenoxy]-N-methylbutanamide (PubChem CID 63890097) has the molecular formula C15H23ClN2O2 and a molecular weight of 298.81 g/mol. Its IUPAC name is 4-[2-chloro-4-(propylaminomethyl)phenoxy]-N-methylbutanamide.

Molecular Properties

Compound Name4-[2-chloro-4-(propylaminomethyl)phenoxy]-N-methylbutanamide
PubChem CID63890097
Molecular FormulaC15H23ClN2O2
Molecular Weight298.81 g/mol
Exact Mass298.14
IUPAC Name4-[2-chloro-4-(propylaminomethyl)phenoxy]-N-methylbutanamide
SMILESCCCNCc1ccc(OCCCC(=O)NC)c(Cl)c1
InChIInChI=1S/C15H23ClN2O2/c1-3-8-18-11-12-6-7-14(13(16)10-12)20-9-4-5-15(19)17-2/h6-7,10,18H,3-5,8-9,11H2,1-2H3,(H,17,19)
InChIKeyMTTTWCZWGIAARB-UHFFFAOYSA-N
XLogP2.74
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 52.74
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
3-[2-chloro-4-(propylaminomethyl)phenoxy]-N-ethylpropanamide
CID 62324371
methyl 3-[2-chloro-4-(propylaminomethyl)phenoxy]propanoate
CID 63949910
4-[4-(2-aminopropyl)-2-chlorophenoxy]-N-methylbutanamide
CID 63890599
4-[2-bromo-4-(ethylaminomethyl)phenoxy]-N-methylbutanamide
CID 63891379
4-(2-chloro-4-formylphenoxy)-N-methylbutanamide
CID 63890999
4-[2-chloro-4-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol
CID 79361187
3-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]-N-methylpropanamide
CID 63058039
N'-[(3-chloro-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine
CID 29241360
4-[(3-chloro-4-ethoxyphenyl)methylamino]butanoic acid
CID 102536590
N-[[3-chloro-4-(methoxymethoxy)phenyl]methyl]propan-1-amine
CID 65365864
N-[[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine
CID 103032750

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-(propylaminomethyl)phenoxy]-N-methylbutanamide?
The IUPAC name of 4-[2-chloro-4-(propylaminomethyl)phenoxy]-N-methylbutanamide (CID 63890097) is 4-[2-chloro-4-(propylaminomethyl)phenoxy]-N-methylbutanamide.
What is the SMILES notation for 4-[2-chloro-4-(propylaminomethyl)phenoxy]-N-methylbutanamide?
The canonical SMILES for 4-[2-chloro-4-(propylaminomethyl)phenoxy]-N-methylbutanamide is CCCNCc1ccc(OCCCC(=O)NC)c(Cl)c1.
What is the InChIKey of 4-[2-chloro-4-(propylaminomethyl)phenoxy]-N-methylbutanamide?
The InChIKey is MTTTWCZWGIAARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2/c1-3-8-18-11-12-6-7-14(13(16)10-12)20-9-4-5-15(19)17-2/h6-7,10,18H,3-5,8-9,11H2,1-2H3,(H,17,19).
What are the key properties of 4-[2-chloro-4-(propylaminomethyl)phenoxy]-N-methylbutanamide?
4-[2-chloro-4-(propylaminomethyl)phenoxy]-N-methylbutanamide has a molecular weight of 298.81 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(propylaminomethyl)phenoxy]-N-methylbutanamide is sourced from PubChem (CID 63890097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).