methyl 2-(4-aminonaphthalen-1-yl)acetate;hydrochloride

C13H14ClNO2 — CID 44533305

IUPACmethyl 2-(4-aminonaphthalen-1-yl)acetate;hydrochloride
SMILESCOC(=O)Cc1ccc(N)c2ccccc12.Cl
InChIInChI=1S/C13H13NO2.ClH/c1-16-13(15)8-9-6-7-12(14)11-5-3-2-4-10(9)11;/h2-7H,8,14H2,1H3;1H
InChIKeyPGXUVNMVQDLTEG-UHFFFAOYSA-N
MW251.71 g/mol
LogP2.56
Rot. Bonds2

About methyl 2-(4-aminonaphthalen-1-yl)acetate;hydrochloride

methyl 2-(4-aminonaphthalen-1-yl)acetate;hydrochloride (PubChem CID 44533305) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is methyl 2-(4-aminonaphthalen-1-yl)acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(4-aminonaphthalen-1-yl)acetate;hydrochloride
PubChem CID44533305
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Namemethyl 2-(4-aminonaphthalen-1-yl)acetate;hydrochloride
SMILESCOC(=O)Cc1ccc(N)c2ccccc12.Cl
InChIInChI=1S/C13H13NO2.ClH/c1-16-13(15)8-9-6-7-12(14)11-5-3-2-4-10(9)11;/h2-7H,8,14H2,1H3;1H
InChIKeyPGXUVNMVQDLTEG-UHFFFAOYSA-N
XLogP2.56
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-amino-3-fluoro-2-methoxyphenyl)acetate
CID 171030606
methyl 2-(4-propan-2-yloxynaphthalen-1-yl)acetate
CID 82550297
methyl 2-(3,6-diamino-2-methoxyphenyl)acetate
CID 171030798
methyl 2-(1-bromonaphthalen-2-yl)acetate
CID 14492154
methyl 2-(4-cyclohexylnaphthalen-1-yl)acetate
CID 23346484
methyl 2-(3-amino-2-methoxy-6-phenylphenyl)acetate
CID 11086866
methyl 2-[4-amino-3-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356382
methyl 2-(2-amino-5-hydroxyphenyl)acetate
CID 84657776
methyl 2-[2-(2-amino-6-chlorophenoxy)phenyl]acetate
CID 13409482
methyl 2-(2-amino-4-fluorophenyl)acetate
CID 54072159
methyl 2-[2-(2-oxopropyl)phenyl]acetate
CID 70551388
methyl 2-(2-bromo-1H-indol-3-yl)acetate
CID 27281283

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-aminonaphthalen-1-yl)acetate;hydrochloride?
The IUPAC name of methyl 2-(4-aminonaphthalen-1-yl)acetate;hydrochloride (CID 44533305) is methyl 2-(4-aminonaphthalen-1-yl)acetate;hydrochloride.
What is the SMILES notation for methyl 2-(4-aminonaphthalen-1-yl)acetate;hydrochloride?
The canonical SMILES for methyl 2-(4-aminonaphthalen-1-yl)acetate;hydrochloride is COC(=O)Cc1ccc(N)c2ccccc12.Cl.
What is the InChIKey of methyl 2-(4-aminonaphthalen-1-yl)acetate;hydrochloride?
The InChIKey is PGXUVNMVQDLTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2.ClH/c1-16-13(15)8-9-6-7-12(14)11-5-3-2-4-10(9)11;/h2-7H,8,14H2,1H3;1H.
What are the key properties of methyl 2-(4-aminonaphthalen-1-yl)acetate;hydrochloride?
methyl 2-(4-aminonaphthalen-1-yl)acetate;hydrochloride has a molecular weight of 251.71 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-aminonaphthalen-1-yl)acetate;hydrochloride is sourced from PubChem (CID 44533305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).