methyl 4-[(7-aminonaphthalen-1-yl)methyl]-3-methoxybenzoate

C20H19NO3 — CID 19906387

IUPACmethyl 4-[(7-aminonaphthalen-1-yl)methyl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(Cc2cccc3ccc(N)cc23)c(OC)c1
InChIInChI=1S/C20H19NO3/c1-23-19-11-16(20(22)24-2)7-6-15(19)10-14-5-3-4-13-8-9-17(21)12-18(13)14/h3-9,11-12H,10,21H2,1-2H3
InChIKeyVHCLGNFMNHVEDZ-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.81
Rot. Bonds4

About methyl 4-[(7-aminonaphthalen-1-yl)methyl]-3-methoxybenzoate

methyl 4-[(7-aminonaphthalen-1-yl)methyl]-3-methoxybenzoate (PubChem CID 19906387) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is methyl 4-[(7-aminonaphthalen-1-yl)methyl]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[(7-aminonaphthalen-1-yl)methyl]-3-methoxybenzoate
PubChem CID19906387
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Namemethyl 4-[(7-aminonaphthalen-1-yl)methyl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(Cc2cccc3ccc(N)cc23)c(OC)c1
InChIInChI=1S/C20H19NO3/c1-23-19-11-16(20(22)24-2)7-6-15(19)10-14-5-3-4-13-8-9-17(21)12-18(13)14/h3-9,11-12H,10,21H2,1-2H3
InChIKeyVHCLGNFMNHVEDZ-UHFFFAOYSA-N
XLogP3.81
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(7-aminonaphthalen-1-yl)methyl]-3-methoxybenzoate?
The IUPAC name of methyl 4-[(7-aminonaphthalen-1-yl)methyl]-3-methoxybenzoate (CID 19906387) is methyl 4-[(7-aminonaphthalen-1-yl)methyl]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[(7-aminonaphthalen-1-yl)methyl]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[(7-aminonaphthalen-1-yl)methyl]-3-methoxybenzoate is COC(=O)c1ccc(Cc2cccc3ccc(N)cc23)c(OC)c1.
What is the InChIKey of methyl 4-[(7-aminonaphthalen-1-yl)methyl]-3-methoxybenzoate?
The InChIKey is VHCLGNFMNHVEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-23-19-11-16(20(22)24-2)7-6-15(19)10-14-5-3-4-13-8-9-17(21)12-18(13)14/h3-9,11-12H,10,21H2,1-2H3.
What are the key properties of methyl 4-[(7-aminonaphthalen-1-yl)methyl]-3-methoxybenzoate?
methyl 4-[(7-aminonaphthalen-1-yl)methyl]-3-methoxybenzoate has a molecular weight of 321.38 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(7-aminonaphthalen-1-yl)methyl]-3-methoxybenzoate is sourced from PubChem (CID 19906387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).