methyl 4-[1-(methylaminomethyl)naphthalen-2-yl]oxybutanoate

C17H21NO3 — CID 60888670

IUPACmethyl 4-[1-(methylaminomethyl)naphthalen-2-yl]oxybutanoate
SMILESCNCc1c(OCCCC(=O)OC)ccc2ccccc12
InChIInChI=1S/C17H21NO3/c1-18-12-15-14-7-4-3-6-13(14)9-10-16(15)21-11-5-8-17(19)20-2/h3-4,6-7,9-10,18H,5,8,11-12H2,1-2H3
InChIKeySHPGRFJPZZRVIG-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.89
Rot. Bonds7

About methyl 4-[1-(methylaminomethyl)naphthalen-2-yl]oxybutanoate

methyl 4-[1-(methylaminomethyl)naphthalen-2-yl]oxybutanoate (PubChem CID 60888670) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl 4-[1-(methylaminomethyl)naphthalen-2-yl]oxybutanoate.

Molecular Properties

Compound Namemethyl 4-[1-(methylaminomethyl)naphthalen-2-yl]oxybutanoate
PubChem CID60888670
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Namemethyl 4-[1-(methylaminomethyl)naphthalen-2-yl]oxybutanoate
SMILESCNCc1c(OCCCC(=O)OC)ccc2ccccc12
InChIInChI=1S/C17H21NO3/c1-18-12-15-14-7-4-3-6-13(14)9-10-16(15)21-11-5-8-17(19)20-2/h3-4,6-7,9-10,18H,5,8,11-12H2,1-2H3
InChIKeySHPGRFJPZZRVIG-UHFFFAOYSA-N
XLogP2.89
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[1-(methylaminomethyl)naphthalen-2-yl]oxypentan-1-ol
CID 62229347
methyl 4-[3-chloro-2-(methylaminomethyl)phenoxy]butanoate
CID 114318736
1-[2-(3,3-dimethylbutoxy)naphthalen-1-yl]-N-methylmethanamine
CID 61481605
2-[1-(methylaminomethyl)naphthalen-2-yl]oxy-N-propylacetamide
CID 43505510
methyl 4-(2-hydroxyphenoxy)butanoate
CID 71402500
1-[1-(methylaminomethyl)naphthalen-2-yl]oxybutan-2-ol
CID 60889616
2-cyano-N-[(2-pentoxynaphthalen-1-yl)methyl]acetamide
CID 20992669
3-[1-[(2-methoxyethylamino)methyl]naphthalen-2-yl]oxypropan-1-ol
CID 63057433
N-[[2-(2-methoxyethoxy)naphthalen-1-yl]methyl]propan-1-amine
CID 43505546
2-[1-[[3-(methylamino)propylamino]methyl]naphthalen-2-yl]oxyacetamide
CID 17053595
methyl 3-(2-methylnaphthalen-1-yl)propanoate
CID 82550347
N-[[2-(2-methoxyethoxy)naphthalen-1-yl]methyl]-2-methylpropan-1-amine
CID 63055930

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(methylaminomethyl)naphthalen-2-yl]oxybutanoate?
The IUPAC name of methyl 4-[1-(methylaminomethyl)naphthalen-2-yl]oxybutanoate (CID 60888670) is methyl 4-[1-(methylaminomethyl)naphthalen-2-yl]oxybutanoate.
What is the SMILES notation for methyl 4-[1-(methylaminomethyl)naphthalen-2-yl]oxybutanoate?
The canonical SMILES for methyl 4-[1-(methylaminomethyl)naphthalen-2-yl]oxybutanoate is CNCc1c(OCCCC(=O)OC)ccc2ccccc12.
What is the InChIKey of methyl 4-[1-(methylaminomethyl)naphthalen-2-yl]oxybutanoate?
The InChIKey is SHPGRFJPZZRVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-18-12-15-14-7-4-3-6-13(14)9-10-16(15)21-11-5-8-17(19)20-2/h3-4,6-7,9-10,18H,5,8,11-12H2,1-2H3.
What are the key properties of methyl 4-[1-(methylaminomethyl)naphthalen-2-yl]oxybutanoate?
methyl 4-[1-(methylaminomethyl)naphthalen-2-yl]oxybutanoate has a molecular weight of 287.36 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(methylaminomethyl)naphthalen-2-yl]oxybutanoate is sourced from PubChem (CID 60888670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).