methyl 4-[4-[(cyclopropylamino)methyl]-2,6-dimethylphenoxy]butanoate

C17H25NO3 — CID 60880078

IUPACmethyl 4-[4-[(cyclopropylamino)methyl]-2,6-dimethylphenoxy]butanoate
SMILESCOC(=O)CCCOc1c(C)cc(CNC2CC2)cc1C
InChIInChI=1S/C17H25NO3/c1-12-9-14(11-18-15-6-7-15)10-13(2)17(12)21-8-4-5-16(19)20-3/h9-10,15,18H,4-8,11H2,1-3H3
InChIKeyUFFMCTJMYXPUIT-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.89
Rot. Bonds8

About methyl 4-[4-[(cyclopropylamino)methyl]-2,6-dimethylphenoxy]butanoate

methyl 4-[4-[(cyclopropylamino)methyl]-2,6-dimethylphenoxy]butanoate (PubChem CID 60880078) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is methyl 4-[4-[(cyclopropylamino)methyl]-2,6-dimethylphenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[(cyclopropylamino)methyl]-2,6-dimethylphenoxy]butanoate
PubChem CID60880078
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Namemethyl 4-[4-[(cyclopropylamino)methyl]-2,6-dimethylphenoxy]butanoate
SMILESCOC(=O)CCCOc1c(C)cc(CNC2CC2)cc1C
InChIInChI=1S/C17H25NO3/c1-12-9-14(11-18-15-6-7-15)10-13(2)17(12)21-8-4-5-16(19)20-3/h9-10,15,18H,4-8,11H2,1-3H3
InChIKeyUFFMCTJMYXPUIT-UHFFFAOYSA-N
XLogP2.89
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.89
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

methyl 4-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]butanoate
CID 107743136
methyl 2-[4-[(cyclopropylamino)methyl]-2,6-dimethylphenoxy]acetate
CID 60880238
N-[[4-(2-methoxyethoxy)-3,5-dimethylphenyl]methyl]cyclopropanamine
CID 43276814
methyl 4-[3-[(cyclopropylamino)methyl]phenoxy]butanoate
CID 60881675
1-[4-[(cyclopropylamino)methyl]-2,6-dimethylphenoxy]-3-methoxypropan-2-ol
CID 63928973
methyl 2-[4-[[(3-carbamoylcyclohexyl)amino]methyl]-2,6-dimethylphenoxy]acetate
CID 119137541
methyl 4-[4-(2-aminopropyl)-2,6-dimethylphenoxy]butanoate
CID 60908291
N-[[3,5-dimethyl-4-(2-methylpropoxy)phenyl]methyl]cyclopropanamine
CID 43276817
methyl 4-(4-formyl-2,6-dimethylphenoxy)butanoate
CID 43378050
methyl 3-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]propanoate
CID 63948895
2-[4-[(cyclopropylamino)methyl]-2,6-dimethylphenoxy]-N-propylacetamide
CID 43276832
N-[[4-(cyclobutylmethoxy)-3,5-dimethylphenyl]methyl]cyclopropanamine
CID 65459145

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(cyclopropylamino)methyl]-2,6-dimethylphenoxy]butanoate?
The IUPAC name of methyl 4-[4-[(cyclopropylamino)methyl]-2,6-dimethylphenoxy]butanoate (CID 60880078) is methyl 4-[4-[(cyclopropylamino)methyl]-2,6-dimethylphenoxy]butanoate.
What is the SMILES notation for methyl 4-[4-[(cyclopropylamino)methyl]-2,6-dimethylphenoxy]butanoate?
The canonical SMILES for methyl 4-[4-[(cyclopropylamino)methyl]-2,6-dimethylphenoxy]butanoate is COC(=O)CCCOc1c(C)cc(CNC2CC2)cc1C.
What is the InChIKey of methyl 4-[4-[(cyclopropylamino)methyl]-2,6-dimethylphenoxy]butanoate?
The InChIKey is UFFMCTJMYXPUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12-9-14(11-18-15-6-7-15)10-13(2)17(12)21-8-4-5-16(19)20-3/h9-10,15,18H,4-8,11H2,1-3H3.
What are the key properties of methyl 4-[4-[(cyclopropylamino)methyl]-2,6-dimethylphenoxy]butanoate?
methyl 4-[4-[(cyclopropylamino)methyl]-2,6-dimethylphenoxy]butanoate has a molecular weight of 291.39 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(cyclopropylamino)methyl]-2,6-dimethylphenoxy]butanoate is sourced from PubChem (CID 60880078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).