[4-acetyloxy-5-(2-aminoethyl)naphthalen-2-yl] acetate

C16H17NO4 — CID 54271658

IUPAC[4-acetyloxy-5-(2-aminoethyl)naphthalen-2-yl] acetate
SMILESCC(=O)Oc1cc(OC(C)=O)c2c(CCN)cccc2c1
InChIInChI=1S/C16H17NO4/c1-10(18)20-14-8-13-5-3-4-12(6-7-17)16(13)15(9-14)21-11(2)19/h3-5,8-9H,6-7,17H2,1-2H3
InChIKeyRKOFPFSJZLYBEF-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.19
Rot. Bonds4

About [4-acetyloxy-5-(2-aminoethyl)naphthalen-2-yl] acetate

[4-acetyloxy-5-(2-aminoethyl)naphthalen-2-yl] acetate (PubChem CID 54271658) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is [4-acetyloxy-5-(2-aminoethyl)naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[4-acetyloxy-5-(2-aminoethyl)naphthalen-2-yl] acetate
PubChem CID54271658
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name[4-acetyloxy-5-(2-aminoethyl)naphthalen-2-yl] acetate
SMILESCC(=O)Oc1cc(OC(C)=O)c2c(CCN)cccc2c1
InChIInChI=1S/C16H17NO4/c1-10(18)20-14-8-13-5-3-4-12(6-7-17)16(13)15(9-14)21-11(2)19/h3-5,8-9H,6-7,17H2,1-2H3
InChIKeyRKOFPFSJZLYBEF-UHFFFAOYSA-N
XLogP2.19
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-acetyloxy-5-(2-aminoethyl)naphthalen-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(2-aminoethyl)-1-methylnaphthalene-2,3-diol;hydrochloride
CID 20541914
(3,4,5-triacetyloxyphenyl) acetate
CID 15689628
1-(6,8-dimethoxynaphthalen-1-yl)-3-hydroxypropan-2-one
CID 70253962
(3-acetyloxy-4-hydroxyphenyl) acetate
CID 54508975
[3-methoxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] acetate
CID 163223020
[8-(acetyloxymethyl)naphthalen-1-yl]methyl acetate
CID 102370759
[4-(3-acetyloxynaphthalen-1-yl)naphthalen-1-yl] acetate
CID 123134091
[2-(aminomethyl)phenyl] acetate;oxalic acid
CID 70035962
(3-acetyloxy-4-propylphenyl) acetate
CID 14592780
(6-methoxynaphthalen-1-yl) acetate
CID 11424471
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
(3,5-diacetyloxy-4-prop-1-enylphenyl) acetate
CID 173058806

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-5-(2-aminoethyl)naphthalen-2-yl] acetate?
The IUPAC name of [4-acetyloxy-5-(2-aminoethyl)naphthalen-2-yl] acetate (CID 54271658) is [4-acetyloxy-5-(2-aminoethyl)naphthalen-2-yl] acetate.
What is the SMILES notation for [4-acetyloxy-5-(2-aminoethyl)naphthalen-2-yl] acetate?
The canonical SMILES for [4-acetyloxy-5-(2-aminoethyl)naphthalen-2-yl] acetate is CC(=O)Oc1cc(OC(C)=O)c2c(CCN)cccc2c1.
What is the InChIKey of [4-acetyloxy-5-(2-aminoethyl)naphthalen-2-yl] acetate?
The InChIKey is RKOFPFSJZLYBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-10(18)20-14-8-13-5-3-4-12(6-7-17)16(13)15(9-14)21-11(2)19/h3-5,8-9H,6-7,17H2,1-2H3.
What are the key properties of [4-acetyloxy-5-(2-aminoethyl)naphthalen-2-yl] acetate?
[4-acetyloxy-5-(2-aminoethyl)naphthalen-2-yl] acetate has a molecular weight of 287.32 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-5-(2-aminoethyl)naphthalen-2-yl] acetate is sourced from PubChem (CID 54271658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).