2-(aminomethyl)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4,4-dimethylpentan-1-one

C15H28N2O2 — CID 107472800

IUPAC2-(aminomethyl)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4,4-dimethylpentan-1-one
SMILESCOCC1=CCN(C(=O)C(CN)CC(C)(C)C)CC1
InChIInChI=1S/C15H28N2O2/c1-15(2,3)9-13(10-16)14(18)17-7-5-12(6-8-17)11-19-4/h5,13H,6-11,16H2,1-4H3
InChIKeyYQLLJLVTYQHCDJ-UHFFFAOYSA-N
MW268.40 g/mol
LogP1.80
Rot. Bonds5

About 2-(aminomethyl)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4,4-dimethylpentan-1-one

2-(aminomethyl)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4,4-dimethylpentan-1-one (PubChem CID 107472800) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 2-(aminomethyl)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4,4-dimethylpentan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4,4-dimethylpentan-1-one
PubChem CID107472800
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Name2-(aminomethyl)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4,4-dimethylpentan-1-one
SMILESCOCC1=CCN(C(=O)C(CN)CC(C)(C)C)CC1
InChIInChI=1S/C15H28N2O2/c1-15(2,3)9-13(10-16)14(18)17-7-5-12(6-8-17)11-19-4/h5,13H,6-11,16H2,1-4H3
InChIKeyYQLLJLVTYQHCDJ-UHFFFAOYSA-N
XLogP1.80
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[(3S)-piperidin-3-yl]methanone
CID 104921250
(2R)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-methylpentan-1-one
CID 104921261
(3S)-3-(aminomethyl)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-5-methylhexan-1-one
CID 104921270
(2S,3S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylpentan-1-one
CID 104921271
(2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylpentan-1-one
CID 104921277
[4-(aminomethyl)cyclohexyl]-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 104963830
2-(aminomethyl)-4,4-dimethyl-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one
CID 106314073
[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-(3-propan-2-ylpyrrolidin-3-yl)methanone
CID 106981333
2-(aminomethyl)-4,4-dimethyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one
CID 107472799
(2-aminocyclopentyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 113581416
(4-aminocyclopent-2-en-1-yl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 113581418
5-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-methylpentan-1-one
CID 113581421

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4,4-dimethylpentan-1-one?
The IUPAC name of 2-(aminomethyl)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4,4-dimethylpentan-1-one (CID 107472800) is 2-(aminomethyl)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4,4-dimethylpentan-1-one.
What is the SMILES notation for 2-(aminomethyl)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4,4-dimethylpentan-1-one?
The canonical SMILES for 2-(aminomethyl)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4,4-dimethylpentan-1-one is COCC1=CCN(C(=O)C(CN)CC(C)(C)C)CC1.
What is the InChIKey of 2-(aminomethyl)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4,4-dimethylpentan-1-one?
The InChIKey is YQLLJLVTYQHCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-15(2,3)9-13(10-16)14(18)17-7-5-12(6-8-17)11-19-4/h5,13H,6-11,16H2,1-4H3.
What are the key properties of 2-(aminomethyl)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4,4-dimethylpentan-1-one?
2-(aminomethyl)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4,4-dimethylpentan-1-one has a molecular weight of 268.40 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4,4-dimethylpentan-1-one is sourced from PubChem (CID 107472800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).