1-[4-(aminomethyl)oxan-4-yl]octan-1-one

C14H27NO2 — CID 116603025

IUPAC1-[4-(aminomethyl)oxan-4-yl]octan-1-one
SMILESCCCCCCCC(=O)C1(CN)CCOCC1
InChIInChI=1S/C14H27NO2/c1-2-3-4-5-6-7-13(16)14(12-15)8-10-17-11-9-14/h2-12,15H2,1H3
InChIKeyUEHNRKOLMZZKQS-UHFFFAOYSA-N
MW241.37 g/mol
LogP2.67
Rot. Bonds8

About 1-[4-(aminomethyl)oxan-4-yl]octan-1-one

1-[4-(aminomethyl)oxan-4-yl]octan-1-one (PubChem CID 116603025) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is 1-[4-(aminomethyl)oxan-4-yl]octan-1-one.

Molecular Properties

Compound Name1-[4-(aminomethyl)oxan-4-yl]octan-1-one
PubChem CID116603025
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name1-[4-(aminomethyl)oxan-4-yl]octan-1-one
SMILESCCCCCCCC(=O)C1(CN)CCOCC1
InChIInChI=1S/C14H27NO2/c1-2-3-4-5-6-7-13(16)14(12-15)8-10-17-11-9-14/h2-12,15H2,1H3
InChIKeyUEHNRKOLMZZKQS-UHFFFAOYSA-N
XLogP2.67
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(aminomethyl)cyclohexyl]decan-1-one
CID 116600522
1-(4-methyloxan-4-yl)hexadecan-1-one
CID 142775904
1-(4-methoxyoxan-4-yl)hexan-1-one
CID 116748600
1-(1-ethylcyclopentyl)heptan-1-one
CID 114966682
1-(1-aminocyclobutyl)octan-1-one
CID 116598372
1-(1-aminocyclopropyl)tridecan-1-one
CID 116576674
1-[1-(aminomethyl)cyclobutyl]butan-1-one
CID 116600255
1-(4-ethylpiperidin-4-yl)octan-1-one
CID 116567975
butyl hexadecanoate;oxirane
CID 174596591
1-[1-(aminomethyl)-4-methylcyclohexyl]butan-1-one
CID 116604029
pentan-2-yl 4-(aminomethyl)oxane-4-carboxylate
CID 102982557
4-(aminomethyl)-N-hexan-3-yloxane-4-carboxamide
CID 62117621

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)oxan-4-yl]octan-1-one?
The IUPAC name of 1-[4-(aminomethyl)oxan-4-yl]octan-1-one (CID 116603025) is 1-[4-(aminomethyl)oxan-4-yl]octan-1-one.
What is the SMILES notation for 1-[4-(aminomethyl)oxan-4-yl]octan-1-one?
The canonical SMILES for 1-[4-(aminomethyl)oxan-4-yl]octan-1-one is CCCCCCCC(=O)C1(CN)CCOCC1.
What is the InChIKey of 1-[4-(aminomethyl)oxan-4-yl]octan-1-one?
The InChIKey is UEHNRKOLMZZKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2/c1-2-3-4-5-6-7-13(16)14(12-15)8-10-17-11-9-14/h2-12,15H2,1H3.
What are the key properties of 1-[4-(aminomethyl)oxan-4-yl]octan-1-one?
1-[4-(aminomethyl)oxan-4-yl]octan-1-one has a molecular weight of 241.37 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)oxan-4-yl]octan-1-one is sourced from PubChem (CID 116603025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).