4-(aminomethyl)-1-methoxyhexan-2-one

C8H17NO2 — CID 116596216

IUPAC4-(aminomethyl)-1-methoxyhexan-2-one
SMILESCCC(CN)CC(=O)COC
InChIInChI=1S/C8H17NO2/c1-3-7(5-9)4-8(10)6-11-2/h7H,3-6,9H2,1-2H3
InChIKeyYNSYILQARFOKBF-UHFFFAOYSA-N
MW159.23 g/mol
LogP0.58
Rot. Bonds6

About 4-(aminomethyl)-1-methoxyhexan-2-one

4-(aminomethyl)-1-methoxyhexan-2-one (PubChem CID 116596216) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is 4-(aminomethyl)-1-methoxyhexan-2-one.

Molecular Properties

Compound Name4-(aminomethyl)-1-methoxyhexan-2-one
PubChem CID116596216
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name4-(aminomethyl)-1-methoxyhexan-2-one
SMILESCCC(CN)CC(=O)COC
InChIInChI=1S/C8H17NO2/c1-3-7(5-9)4-8(10)6-11-2/h7H,3-6,9H2,1-2H3
InChIKeyYNSYILQARFOKBF-UHFFFAOYSA-N
XLogP0.58
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-methoxyhexan-2-one?
The IUPAC name of 4-(aminomethyl)-1-methoxyhexan-2-one (CID 116596216) is 4-(aminomethyl)-1-methoxyhexan-2-one.
What is the SMILES notation for 4-(aminomethyl)-1-methoxyhexan-2-one?
The canonical SMILES for 4-(aminomethyl)-1-methoxyhexan-2-one is CCC(CN)CC(=O)COC.
What is the InChIKey of 4-(aminomethyl)-1-methoxyhexan-2-one?
The InChIKey is YNSYILQARFOKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2/c1-3-7(5-9)4-8(10)6-11-2/h7H,3-6,9H2,1-2H3.
What are the key properties of 4-(aminomethyl)-1-methoxyhexan-2-one?
4-(aminomethyl)-1-methoxyhexan-2-one has a molecular weight of 159.23 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-methoxyhexan-2-one is sourced from PubChem (CID 116596216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).