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

C16H25NO3 — CID 60908291

IUPACmethyl 4-[4-(2-aminopropyl)-2,6-dimethylphenoxy]butanoate
SMILESCOC(=O)CCCOc1c(C)cc(CC(C)N)cc1C
InChIInChI=1S/C16H25NO3/c1-11-8-14(10-13(3)17)9-12(2)16(11)20-7-5-6-15(18)19-4/h8-9,13H,5-7,10,17H2,1-4H3
InChIKeyJSAGWFWAPGVFKE-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.53
Rot. Bonds7

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

methyl 4-[4-(2-aminopropyl)-2,6-dimethylphenoxy]butanoate (PubChem CID 60908291) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is methyl 4-[4-(2-aminopropyl)-2,6-dimethylphenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-(2-aminopropyl)-2,6-dimethylphenoxy]butanoate
PubChem CID60908291
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Namemethyl 4-[4-(2-aminopropyl)-2,6-dimethylphenoxy]butanoate
SMILESCOC(=O)CCCOc1c(C)cc(CC(C)N)cc1C
InChIInChI=1S/C16H25NO3/c1-11-8-14(10-13(3)17)9-12(2)16(11)20-7-5-6-15(18)19-4/h8-9,13H,5-7,10,17H2,1-4H3
InChIKeyJSAGWFWAPGVFKE-UHFFFAOYSA-N
XLogP2.53
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.53
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

1-(4-butoxy-3,5-dimethylphenyl)propan-2-amine
CID 54930520
1-(4-hexoxy-3,5-dimethylphenyl)propan-2-amine
CID 63420985
methyl 4-(4-formyl-2,6-dimethylphenoxy)butanoate
CID 43378050
1-[4-[2-(3-methoxypropoxy)ethoxy]-3,5-dimethylphenyl]propan-2-amine
CID 103181855
methyl 4-[4-[(cyclopropylamino)methyl]-2,6-dimethylphenoxy]butanoate
CID 60880078
1-[3,5-dimethyl-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-amine
CID 64565529
3-[4-(2-aminobutyl)-2,6-dimethylphenoxy]propanamide
CID 60907081
1-[3,5-dimethyl-4-(2-methylprop-2-enoxy)phenyl]propan-2-amine
CID 54930474
methyl 3-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]propanoate
CID 63948895
methyl 4-(5-amino-2-methoxy-3-methylphenoxy)butanoate
CID 57279773
methyl 4-[3-(1-aminoethyl)phenoxy]butanoate
CID 60879024
ethane;methyl 4-(3,4,5-trimethylphenoxy)butanoate
CID 156857087

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2-aminopropyl)-2,6-dimethylphenoxy]butanoate?
The IUPAC name of methyl 4-[4-(2-aminopropyl)-2,6-dimethylphenoxy]butanoate (CID 60908291) is methyl 4-[4-(2-aminopropyl)-2,6-dimethylphenoxy]butanoate.
What is the SMILES notation for methyl 4-[4-(2-aminopropyl)-2,6-dimethylphenoxy]butanoate?
The canonical SMILES for methyl 4-[4-(2-aminopropyl)-2,6-dimethylphenoxy]butanoate is COC(=O)CCCOc1c(C)cc(CC(C)N)cc1C.
What is the InChIKey of methyl 4-[4-(2-aminopropyl)-2,6-dimethylphenoxy]butanoate?
The InChIKey is JSAGWFWAPGVFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-11-8-14(10-13(3)17)9-12(2)16(11)20-7-5-6-15(18)19-4/h8-9,13H,5-7,10,17H2,1-4H3.
What are the key properties of methyl 4-[4-(2-aminopropyl)-2,6-dimethylphenoxy]butanoate?
methyl 4-[4-(2-aminopropyl)-2,6-dimethylphenoxy]butanoate has a molecular weight of 279.38 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2-aminopropyl)-2,6-dimethylphenoxy]butanoate is sourced from PubChem (CID 60908291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).