3-(aminomethyl)-3-ethyl-8-(oxan-4-yl)octan-4-one

C16H31NO2 — CID 114193624

IUPAC3-(aminomethyl)-3-ethyl-8-(oxan-4-yl)octan-4-one
SMILESCCC(CC)(CN)C(=O)CCCCC1CCOCC1
InChIInChI=1S/C16H31NO2/c1-3-16(4-2,13-17)15(18)8-6-5-7-14-9-11-19-12-10-14/h14H,3-13,17H2,1-2H3
InChIKeyLKBNCVYJJNKFCX-UHFFFAOYSA-N
MW269.43 g/mol
LogP3.31
Rot. Bonds9

About 3-(aminomethyl)-3-ethyl-8-(oxan-4-yl)octan-4-one

3-(aminomethyl)-3-ethyl-8-(oxan-4-yl)octan-4-one (PubChem CID 114193624) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is 3-(aminomethyl)-3-ethyl-8-(oxan-4-yl)octan-4-one.

Molecular Properties

Compound Name3-(aminomethyl)-3-ethyl-8-(oxan-4-yl)octan-4-one
PubChem CID114193624
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Name3-(aminomethyl)-3-ethyl-8-(oxan-4-yl)octan-4-one
SMILESCCC(CC)(CN)C(=O)CCCCC1CCOCC1
InChIInChI=1S/C16H31NO2/c1-3-16(4-2,13-17)15(18)8-6-5-7-14-9-11-19-12-10-14/h14H,3-13,17H2,1-2H3
InChIKeyLKBNCVYJJNKFCX-UHFFFAOYSA-N
XLogP3.31
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 53.31
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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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-3-ethyl-8-(oxan-4-yl)octan-4-one?
The IUPAC name of 3-(aminomethyl)-3-ethyl-8-(oxan-4-yl)octan-4-one (CID 114193624) is 3-(aminomethyl)-3-ethyl-8-(oxan-4-yl)octan-4-one.
What is the SMILES notation for 3-(aminomethyl)-3-ethyl-8-(oxan-4-yl)octan-4-one?
The canonical SMILES for 3-(aminomethyl)-3-ethyl-8-(oxan-4-yl)octan-4-one is CCC(CC)(CN)C(=O)CCCCC1CCOCC1.
What is the InChIKey of 3-(aminomethyl)-3-ethyl-8-(oxan-4-yl)octan-4-one?
The InChIKey is LKBNCVYJJNKFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2/c1-3-16(4-2,13-17)15(18)8-6-5-7-14-9-11-19-12-10-14/h14H,3-13,17H2,1-2H3.
What are the key properties of 3-(aminomethyl)-3-ethyl-8-(oxan-4-yl)octan-4-one?
3-(aminomethyl)-3-ethyl-8-(oxan-4-yl)octan-4-one has a molecular weight of 269.43 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-3-ethyl-8-(oxan-4-yl)octan-4-one is sourced from PubChem (CID 114193624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).