benzyl 2-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]acetate

C21H27NO4 — CID 67767401

IUPACbenzyl 2-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]acetate
SMILESO=C(Cc1ccc(OCCCNCCCO)cc1)OCc1ccccc1
InChIInChI=1S/C21H27NO4/c23-14-4-12-22-13-5-15-25-20-10-8-18(9-11-20)16-21(24)26-17-19-6-2-1-3-7-19/h1-3,6-11,22-23H,4-5,12-17H2
InChIKeyBBMFRQZYEANFET-UHFFFAOYSA-N
MW357.45 g/mol
LogP2.71
Rot. Bonds12

About benzyl 2-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]acetate

benzyl 2-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]acetate (PubChem CID 67767401) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is benzyl 2-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]acetate
PubChem CID67767401
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Namebenzyl 2-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]acetate
SMILESO=C(Cc1ccc(OCCCNCCCO)cc1)OCc1ccccc1
InChIInChI=1S/C21H27NO4/c23-14-4-12-22-13-5-15-25-20-10-8-18(9-11-20)16-21(24)26-17-19-6-2-1-3-7-19/h1-3,6-11,22-23H,4-5,12-17H2
InChIKeyBBMFRQZYEANFET-UHFFFAOYSA-N
XLogP2.71
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.71
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

cyclohexyl 2-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]acetate
CID 67767054
bis[(4-phenylmethoxyphenyl)methyl] propanedioate
CID 57028067
benzyl N-[4-[4-(3-hydroxypropoxy)phenyl]butyl]carbamate
CID 11581231
methyl 3-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]propanoate
CID 70495542
3-(3-methylbutylamino)propyl 2-phenylacetate
CID 82531995
3-[3-(4-benzylphenoxy)propylamino]propanoic acid
CID 10425734
methyl 2-(4-phenylmethoxyphenyl)acetate
CID 2756645
trimethyl-[4-[2-oxo-2-[4-(4-phenylmethoxyphenoxy)butoxy]ethyl]phenyl]azanium iodide
CID 10210200
[4-(phenylcarbamoyl)phenyl]methyl 2-(4-ethoxyphenyl)acetate
CID 18226760
2-(4-methylphenoxy)ethyl 2-phenylacetate
CID 55319310
3-[3-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]propylamino]propanoic acid
CID 23121054
benzyl 5-hydroxypentanoate
CID 19788674

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]acetate?
The IUPAC name of benzyl 2-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]acetate (CID 67767401) is benzyl 2-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]acetate.
What is the SMILES notation for benzyl 2-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]acetate?
The canonical SMILES for benzyl 2-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]acetate is O=C(Cc1ccc(OCCCNCCCO)cc1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]acetate?
The InChIKey is BBMFRQZYEANFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c23-14-4-12-22-13-5-15-25-20-10-8-18(9-11-20)16-21(24)26-17-19-6-2-1-3-7-19/h1-3,6-11,22-23H,4-5,12-17H2.
What are the key properties of benzyl 2-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]acetate?
benzyl 2-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]acetate has a molecular weight of 357.45 g/mol, XLogP of 2.71, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]acetate is sourced from PubChem (CID 67767401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).