2-(aminomethyl)-5-(2-naphthalen-1-yloxyethoxy)pyran-4-one

C18H17NO4 — CID 93212181

IUPAC2-(aminomethyl)-5-(2-naphthalen-1-yloxyethoxy)pyran-4-one
SMILESNCc1cc(=O)c(OCCOc2cccc3ccccc23)co1
InChIInChI=1S/C18H17NO4/c19-11-14-10-16(20)18(12-23-14)22-9-8-21-17-7-3-5-13-4-1-2-6-15(13)17/h1-7,10,12H,8-9,11,19H2
InChIKeyNYQSTTIXJRDVDJ-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.71
Rot. Bonds6

About 2-(aminomethyl)-5-(2-naphthalen-1-yloxyethoxy)pyran-4-one

2-(aminomethyl)-5-(2-naphthalen-1-yloxyethoxy)pyran-4-one (PubChem CID 93212181) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-(aminomethyl)-5-(2-naphthalen-1-yloxyethoxy)pyran-4-one.

Molecular Properties

Compound Name2-(aminomethyl)-5-(2-naphthalen-1-yloxyethoxy)pyran-4-one
PubChem CID93212181
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name2-(aminomethyl)-5-(2-naphthalen-1-yloxyethoxy)pyran-4-one
SMILESNCc1cc(=O)c(OCCOc2cccc3ccccc23)co1
InChIInChI=1S/C18H17NO4/c19-11-14-10-16(20)18(12-23-14)22-9-8-21-17-7-3-5-13-4-1-2-6-15(13)17/h1-7,10,12H,8-9,11,19H2
InChIKeyNYQSTTIXJRDVDJ-UHFFFAOYSA-N
XLogP2.71
TPSA74.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-5-[2-(3-methylphenoxy)ethoxy]pyran-4-one
CID 82064033
2-(aminomethyl)-5-[3-(4-chlorophenoxy)propoxy]pyran-4-one
CID 82064039
bis(2-naphthalen-1-yloxyethyl) carbonate
CID 57035339
2-naphthalen-1-yloxyethyl acetate
CID 23049663
2-(3-naphthalen-1-yloxypropoxy)ethanamine
CID 82353335
1-(3-chloropropoxy)naphthalene
CID 12685615
2-[2-[2-(2-naphthalen-1-yloxyethoxy)ethoxy]ethoxy]ethyl dihydrogen phosphate
CID 122611590
2-naphthalen-1-yloxyethyl 3-oxopropanoate
CID 23049691
1-butoxynaphthalene
CID 13262700
dichloro(3-naphthalen-1-yloxypropyl)silane
CID 131740391
[3-(naphthalen-1-yloxymethyl)furan-2-yl]methanamine
CID 62458706
[1-(2-naphthalen-1-yloxyethyl)azetidin-3-yl]methanamine
CID 71151801

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-5-(2-naphthalen-1-yloxyethoxy)pyran-4-one?
The IUPAC name of 2-(aminomethyl)-5-(2-naphthalen-1-yloxyethoxy)pyran-4-one (CID 93212181) is 2-(aminomethyl)-5-(2-naphthalen-1-yloxyethoxy)pyran-4-one.
What is the SMILES notation for 2-(aminomethyl)-5-(2-naphthalen-1-yloxyethoxy)pyran-4-one?
The canonical SMILES for 2-(aminomethyl)-5-(2-naphthalen-1-yloxyethoxy)pyran-4-one is NCc1cc(=O)c(OCCOc2cccc3ccccc23)co1.
What is the InChIKey of 2-(aminomethyl)-5-(2-naphthalen-1-yloxyethoxy)pyran-4-one?
The InChIKey is NYQSTTIXJRDVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c19-11-14-10-16(20)18(12-23-14)22-9-8-21-17-7-3-5-13-4-1-2-6-15(13)17/h1-7,10,12H,8-9,11,19H2.
What are the key properties of 2-(aminomethyl)-5-(2-naphthalen-1-yloxyethoxy)pyran-4-one?
2-(aminomethyl)-5-(2-naphthalen-1-yloxyethoxy)pyran-4-one has a molecular weight of 311.34 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-5-(2-naphthalen-1-yloxyethoxy)pyran-4-one is sourced from PubChem (CID 93212181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).