methyl 4-[4-[3-(3-aminopropoxy)propoxy]phenyl]butanoate

C17H27NO4 — CID 176573985

IUPACmethyl 4-[4-[3-(3-aminopropoxy)propoxy]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(OCCCOCCCN)cc1
InChIInChI=1S/C17H27NO4/c1-20-17(19)6-2-5-15-7-9-16(10-8-15)22-14-4-13-21-12-3-11-18/h7-10H,2-6,11-14,18H2,1H3
InChIKeyJRWWODRNNTVIMT-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.32
Rot. Bonds12

About methyl 4-[4-[3-(3-aminopropoxy)propoxy]phenyl]butanoate

methyl 4-[4-[3-(3-aminopropoxy)propoxy]phenyl]butanoate (PubChem CID 176573985) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is methyl 4-[4-[3-(3-aminopropoxy)propoxy]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[3-(3-aminopropoxy)propoxy]phenyl]butanoate
PubChem CID176573985
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Namemethyl 4-[4-[3-(3-aminopropoxy)propoxy]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(OCCCOCCCN)cc1
InChIInChI=1S/C17H27NO4/c1-20-17(19)6-2-5-15-7-9-16(10-8-15)22-14-4-13-21-12-3-11-18/h7-10H,2-6,11-14,18H2,1H3
InChIKeyJRWWODRNNTVIMT-UHFFFAOYSA-N
XLogP2.32
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-(3-oxobutyl)phenoxy]butanoate
CID 43378030
methyl 3-(4-propoxyphenyl)propanoate
CID 22949961
2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethyl 6-[2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethoxycarbonylamino]hexanoate
CID 157398979
methyl 3-(4-heptoxyphenyl)propanoate
CID 82646253
methyl 3-[4-(2-butoxy-2-oxoethoxy)phenyl]propanoate
CID 143068523
tert-butyl 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate
CID 160926116
methyl 5-[4-(4-aminobutoxy)phenyl]-2-hydroxypentanoate
CID 162757829
methyl 3-[4-(2-chloroethoxy)phenyl]propanoate
CID 67053705
methyl 2-[4-(2-aminoethyl)phenoxy]acetate
CID 15674417
methyl 3-(3-pyridin-4-ylpropoxy)propanoate
CID 29006354
6-[3-(4-hexoxyphenyl)propoxy]hexan-1-amine
CID 158087179
methyl 4-[4-(2-bromoethyl)phenyl]butanoate
CID 174537803

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3-(3-aminopropoxy)propoxy]phenyl]butanoate?
The IUPAC name of methyl 4-[4-[3-(3-aminopropoxy)propoxy]phenyl]butanoate (CID 176573985) is methyl 4-[4-[3-(3-aminopropoxy)propoxy]phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-[3-(3-aminopropoxy)propoxy]phenyl]butanoate?
The canonical SMILES for methyl 4-[4-[3-(3-aminopropoxy)propoxy]phenyl]butanoate is COC(=O)CCCc1ccc(OCCCOCCCN)cc1.
What is the InChIKey of methyl 4-[4-[3-(3-aminopropoxy)propoxy]phenyl]butanoate?
The InChIKey is JRWWODRNNTVIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4/c1-20-17(19)6-2-5-15-7-9-16(10-8-15)22-14-4-13-21-12-3-11-18/h7-10H,2-6,11-14,18H2,1H3.
What are the key properties of methyl 4-[4-[3-(3-aminopropoxy)propoxy]phenyl]butanoate?
methyl 4-[4-[3-(3-aminopropoxy)propoxy]phenyl]butanoate has a molecular weight of 309.41 g/mol, XLogP of 2.32, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[3-(3-aminopropoxy)propoxy]phenyl]butanoate is sourced from PubChem (CID 176573985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).