3-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-5-methylhexan-1-one

C13H23NO2 — CID 102648373

IUPAC3-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-5-methylhexan-1-one
SMILESCC(C)CC(CN)CC(=O)C1=CCCCO1
InChIInChI=1S/C13H23NO2/c1-10(2)7-11(9-14)8-12(15)13-5-3-4-6-16-13/h5,10-11H,3-4,6-9,14H2,1-2H3
InChIKeyXIXULTANSGKSGE-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.26
Rot. Bonds6

About 3-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-5-methylhexan-1-one

3-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-5-methylhexan-1-one (PubChem CID 102648373) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 3-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-5-methylhexan-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-5-methylhexan-1-one
PubChem CID102648373
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name3-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-5-methylhexan-1-one
SMILESCC(C)CC(CN)CC(=O)C1=CCCCO1
InChIInChI=1S/C13H23NO2/c1-10(2)7-11(9-14)8-12(15)13-5-3-4-6-16-13/h5,10-11H,3-4,6-9,14H2,1-2H3
InChIKeyXIXULTANSGKSGE-UHFFFAOYSA-N
XLogP2.26
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-amino-1-(3,4-dihydro-2H-pyran-6-yl)hexan-1-one
CID 102648276
7-amino-1-(3,4-dihydro-2H-pyran-6-yl)heptan-1-one
CID 102648282
2-amino-1-(3,4-dihydro-2H-pyran-6-yl)-3-methylpentan-1-one
CID 102648286
1-(3,4-dihydro-2H-pyran-6-yl)-2-piperidin-3-ylethanone
CID 102648328
(3-aminocyclohexyl)-(3,4-dihydro-2H-pyran-6-yl)methanone
CID 102648345
6-amino-1-(3,4-dihydro-2H-pyran-6-yl)-2-methylheptan-1-one
CID 102648364
2-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)pentan-1-one
CID 102648365
6-amino-1-(3,4-dihydro-2H-pyran-6-yl)-4,4-dimethylhexan-1-one
CID 102648366
4-(2-aminoethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-5-methylhexan-1-one
CID 102648377
6-amino-1-(3,4-dihydro-2H-pyran-6-yl)-4-ethylhexan-1-one
CID 102648378
(2-aminocyclopentyl)-(3,4-dihydro-2H-pyran-6-yl)methanone
CID 102648384
6-amino-1-(3,4-dihydro-2H-pyran-6-yl)-4-methylhexan-1-one
CID 102648389

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-5-methylhexan-1-one?
The IUPAC name of 3-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-5-methylhexan-1-one (CID 102648373) is 3-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-5-methylhexan-1-one.
What is the SMILES notation for 3-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-5-methylhexan-1-one?
The canonical SMILES for 3-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-5-methylhexan-1-one is CC(C)CC(CN)CC(=O)C1=CCCCO1.
What is the InChIKey of 3-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-5-methylhexan-1-one?
The InChIKey is XIXULTANSGKSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-10(2)7-11(9-14)8-12(15)13-5-3-4-6-16-13/h5,10-11H,3-4,6-9,14H2,1-2H3.
What are the key properties of 3-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-5-methylhexan-1-one?
3-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-5-methylhexan-1-one has a molecular weight of 225.33 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-5-methylhexan-1-one is sourced from PubChem (CID 102648373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).