methyl 3-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]propanoate

C16H25NO4 — CID 70495542

IUPACmethyl 3-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCCCNCCCO)cc1
InChIInChI=1S/C16H25NO4/c1-20-16(19)9-6-14-4-7-15(8-5-14)21-13-3-11-17-10-2-12-18/h4-5,7-8,17-18H,2-3,6,9-13H2,1H3
InChIKeyLKIFLOFDLALMKQ-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.53
Rot. Bonds11

About methyl 3-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]propanoate

methyl 3-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]propanoate (PubChem CID 70495542) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is methyl 3-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]propanoate
PubChem CID70495542
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Namemethyl 3-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCCCNCCCO)cc1
InChIInChI=1S/C16H25NO4/c1-20-16(19)9-6-14-4-7-15(8-5-14)21-13-3-11-17-10-2-12-18/h4-5,7-8,17-18H,2-3,6,9-13H2,1H3
InChIKeyLKIFLOFDLALMKQ-UHFFFAOYSA-N
XLogP1.53
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-propoxyphenyl)propanoate
CID 22949961
methyl 3-[4-[3-(4-chloroanilino)propoxy]phenyl]propanoate
CID 14882869
methyl 3-(4-heptoxyphenyl)propanoate
CID 82646253
methyl 3-[4-(2-chloroethoxy)phenyl]propanoate
CID 67053705
methyl 4-[4-(3-oxobutyl)phenoxy]butanoate
CID 43378030
methyl 3-[4-(11-methyldodecoxy)phenyl]propanoate
CID 15616993
methyl 3-[4-(2-butoxy-2-oxoethoxy)phenyl]propanoate
CID 143068523
tert-butyl 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate
CID 160926116
methyl 3-(4-hydroxyphenyl)propanoate;methyl 3-[4-(4-phenoxybutoxy)phenyl]propanoate
CID 67685934
methyl 3-(4-but-2-enoxyphenyl)propanoate
CID 71395339
methyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate
CID 12706785
methyl 4-(3-hydroxypropylamino)butanoate
CID 43392879

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]propanoate (CID 70495542) is methyl 3-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]propanoate is COC(=O)CCc1ccc(OCCCNCCCO)cc1.
What is the InChIKey of methyl 3-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]propanoate?
The InChIKey is LKIFLOFDLALMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-20-16(19)9-6-14-4-7-15(8-5-14)21-13-3-11-17-10-2-12-18/h4-5,7-8,17-18H,2-3,6,9-13H2,1H3.
What are the key properties of methyl 3-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]propanoate?
methyl 3-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]propanoate has a molecular weight of 295.38 g/mol, XLogP of 1.53, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]propanoate is sourced from PubChem (CID 70495542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).