[3-acetyloxy-6-(2-aminoethyl)-4-methylnaphthalen-2-yl] acetate;hydrochloride

C17H20ClNO4 — CID 70550498

IUPAC[3-acetyloxy-6-(2-aminoethyl)-4-methylnaphthalen-2-yl] acetate;hydrochloride
SMILESCC(=O)Oc1cc2ccc(CCN)cc2c(C)c1OC(C)=O.Cl
InChIInChI=1S/C17H19NO4.ClH/c1-10-15-8-13(6-7-18)4-5-14(15)9-16(21-11(2)19)17(10)22-12(3)20;/h4-5,8-9H,6-7,18H2,1-3H3;1H
InChIKeyDLBHDXHGWSQAHY-UHFFFAOYSA-N
MW337.80 g/mol
LogP2.92
Rot. Bonds4

About [3-acetyloxy-6-(2-aminoethyl)-4-methylnaphthalen-2-yl] acetate;hydrochloride

[3-acetyloxy-6-(2-aminoethyl)-4-methylnaphthalen-2-yl] acetate;hydrochloride (PubChem CID 70550498) has the molecular formula C17H20ClNO4 and a molecular weight of 337.80 g/mol. Its IUPAC name is [3-acetyloxy-6-(2-aminoethyl)-4-methylnaphthalen-2-yl] acetate;hydrochloride.

Molecular Properties

Compound Name[3-acetyloxy-6-(2-aminoethyl)-4-methylnaphthalen-2-yl] acetate;hydrochloride
PubChem CID70550498
Molecular FormulaC17H20ClNO4
Molecular Weight337.80 g/mol
Exact Mass337.11
IUPAC Name[3-acetyloxy-6-(2-aminoethyl)-4-methylnaphthalen-2-yl] acetate;hydrochloride
SMILESCC(=O)Oc1cc2ccc(CCN)cc2c(C)c1OC(C)=O.Cl
InChIInChI=1S/C17H19NO4.ClH/c1-10-15-8-13(6-7-18)4-5-14(15)9-16(21-11(2)19)17(10)22-12(3)20;/h4-5,8-9H,6-7,18H2,1-3H3;1H
InChIKeyDLBHDXHGWSQAHY-UHFFFAOYSA-N
XLogP2.92
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-6-(2-aminoethyl)-4-methylnaphthalen-2-yl] acetate;hydrochloride?
The IUPAC name of [3-acetyloxy-6-(2-aminoethyl)-4-methylnaphthalen-2-yl] acetate;hydrochloride (CID 70550498) is [3-acetyloxy-6-(2-aminoethyl)-4-methylnaphthalen-2-yl] acetate;hydrochloride.
What is the SMILES notation for [3-acetyloxy-6-(2-aminoethyl)-4-methylnaphthalen-2-yl] acetate;hydrochloride?
The canonical SMILES for [3-acetyloxy-6-(2-aminoethyl)-4-methylnaphthalen-2-yl] acetate;hydrochloride is CC(=O)Oc1cc2ccc(CCN)cc2c(C)c1OC(C)=O.Cl.
What is the InChIKey of [3-acetyloxy-6-(2-aminoethyl)-4-methylnaphthalen-2-yl] acetate;hydrochloride?
The InChIKey is DLBHDXHGWSQAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4.ClH/c1-10-15-8-13(6-7-18)4-5-14(15)9-16(21-11(2)19)17(10)22-12(3)20;/h4-5,8-9H,6-7,18H2,1-3H3;1H.
What are the key properties of [3-acetyloxy-6-(2-aminoethyl)-4-methylnaphthalen-2-yl] acetate;hydrochloride?
[3-acetyloxy-6-(2-aminoethyl)-4-methylnaphthalen-2-yl] acetate;hydrochloride has a molecular weight of 337.80 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-6-(2-aminoethyl)-4-methylnaphthalen-2-yl] acetate;hydrochloride is sourced from PubChem (CID 70550498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).