[4-(2-aminobutyl)-2-ethoxyphenyl] acetate

C14H21NO3 — CID 170889343

IUPAC[4-(2-aminobutyl)-2-ethoxyphenyl] acetate
SMILESCCOc1cc(CC(N)CC)ccc1OC(C)=O
InChIInChI=1S/C14H21NO3/c1-4-12(15)8-11-6-7-13(18-10(3)16)14(9-11)17-5-2/h6-7,9,12H,4-5,8,15H2,1-3H3
InChIKeyRISJHYLQJWUSRI-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.29
Rot. Bonds6

About [4-(2-aminobutyl)-2-ethoxyphenyl] acetate

[4-(2-aminobutyl)-2-ethoxyphenyl] acetate (PubChem CID 170889343) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is [4-(2-aminobutyl)-2-ethoxyphenyl] acetate.

Molecular Properties

Compound Name[4-(2-aminobutyl)-2-ethoxyphenyl] acetate
PubChem CID170889343
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name[4-(2-aminobutyl)-2-ethoxyphenyl] acetate
SMILESCCOc1cc(CC(N)CC)ccc1OC(C)=O
InChIInChI=1S/C14H21NO3/c1-4-12(15)8-11-6-7-13(18-10(3)16)14(9-11)17-5-2/h6-7,9,12H,4-5,8,15H2,1-3H3
InChIKeyRISJHYLQJWUSRI-UHFFFAOYSA-N
XLogP2.29
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-acetyloxy-4-(2-amino-3-hydroxypropyl)phenyl] acetate
CID 170892206
1-(4-chloro-3-ethoxyphenyl)butan-2-amine
CID 118252081
3-[5-(2-aminobutyl)-2-methoxyphenoxy]propanamide
CID 60907156
1-(3-tert-butyl-4-ethoxyphenyl)butan-2-amine
CID 170889673
ethyl 2-[4-(2-aminobutyl)-2-methoxyphenoxy]acetate
CID 60906795
1-(3-ethoxy-4-pent-3-ynoxyphenyl)butan-2-amine
CID 104807754
1-[3-ethoxy-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]butan-2-amine
CID 60906666
diethyl 2-[(3,4-diethoxyphenyl)methyl]propanedioate
CID 71574869
1-[4-ethoxy-3-(trifluoromethyl)phenyl]butan-2-amine;hydrochloride
CID 170890489
1-(4-ethoxy-3-propylphenyl)butan-2-amine;hydrochloride
CID 170890481
methyl 3-(4-acetyloxy-3-methoxyphenyl)-2-aminopropanoate
CID 170883282
2-[4-(2-aminobutyl)-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 170889623

Frequently Asked Questions

What is the IUPAC name of [4-(2-aminobutyl)-2-ethoxyphenyl] acetate?
The IUPAC name of [4-(2-aminobutyl)-2-ethoxyphenyl] acetate (CID 170889343) is [4-(2-aminobutyl)-2-ethoxyphenyl] acetate.
What is the SMILES notation for [4-(2-aminobutyl)-2-ethoxyphenyl] acetate?
The canonical SMILES for [4-(2-aminobutyl)-2-ethoxyphenyl] acetate is CCOc1cc(CC(N)CC)ccc1OC(C)=O.
What is the InChIKey of [4-(2-aminobutyl)-2-ethoxyphenyl] acetate?
The InChIKey is RISJHYLQJWUSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-4-12(15)8-11-6-7-13(18-10(3)16)14(9-11)17-5-2/h6-7,9,12H,4-5,8,15H2,1-3H3.
What are the key properties of [4-(2-aminobutyl)-2-ethoxyphenyl] acetate?
[4-(2-aminobutyl)-2-ethoxyphenyl] acetate has a molecular weight of 251.33 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-aminobutyl)-2-ethoxyphenyl] acetate is sourced from PubChem (CID 170889343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).