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

C16H28N2O2 — CID 114409607

IUPAC[1-(aminomethyl)-4-methylcyclohexyl]-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCOCC1=CCN(C(=O)C2(CN)CCC(C)CC2)CC1
InChIInChI=1S/C16H28N2O2/c1-13-3-7-16(12-17,8-4-13)15(19)18-9-5-14(6-10-18)11-20-2/h5,13H,3-4,6-12,17H2,1-2H3
InChIKeyRTOQWUTWDVGUTQ-UHFFFAOYSA-N
MW280.41 g/mol
LogP1.95
Rot. Bonds4

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

[1-(aminomethyl)-4-methylcyclohexyl]-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 114409607) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is [1-(aminomethyl)-4-methylcyclohexyl]-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name[1-(aminomethyl)-4-methylcyclohexyl]-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID114409607
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name[1-(aminomethyl)-4-methylcyclohexyl]-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCOCC1=CCN(C(=O)C2(CN)CCC(C)CC2)CC1
InChIInChI=1S/C16H28N2O2/c1-13-3-7-16(12-17,8-4-13)15(19)18-9-5-14(6-10-18)11-20-2/h5,13H,3-4,6-12,17H2,1-2H3
InChIKeyRTOQWUTWDVGUTQ-UHFFFAOYSA-N
XLogP1.95
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [1-(aminomethyl)-4-methylcyclohexyl]-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone with MolForge

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Related Compounds

2-cyclohexyl-N-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]acetamide
CID 86798222
[4-(aminomethyl)cyclohexyl]-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 104963830
[1-(aminomethyl)-4-methylcyclohexyl]-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 106313749
2-(aminomethyl)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4,4-dimethylpentan-1-one
CID 107472800
[1-(aminomethyl)-4-methylcyclohexyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 113581336
(3-aminocyclohexyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 113581466
1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carbonitrile
CID 114390154
[1-(aminomethyl)cyclopentyl]-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114409600
[1-(aminomethyl)cycloheptyl]-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114409604
6-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-methylhexan-1-one
CID 114409615
3-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dimethylhexan-1-one
CID 114409622
6-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylheptan-1-one
CID 114409669

Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)-4-methylcyclohexyl]-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of [1-(aminomethyl)-4-methylcyclohexyl]-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 114409607) is [1-(aminomethyl)-4-methylcyclohexyl]-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for [1-(aminomethyl)-4-methylcyclohexyl]-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for [1-(aminomethyl)-4-methylcyclohexyl]-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is COCC1=CCN(C(=O)C2(CN)CCC(C)CC2)CC1.
What is the InChIKey of [1-(aminomethyl)-4-methylcyclohexyl]-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is RTOQWUTWDVGUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-13-3-7-16(12-17,8-4-13)15(19)18-9-5-14(6-10-18)11-20-2/h5,13H,3-4,6-12,17H2,1-2H3.
What are the key properties of [1-(aminomethyl)-4-methylcyclohexyl]-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
[1-(aminomethyl)-4-methylcyclohexyl]-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 280.41 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)-4-methylcyclohexyl]-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 114409607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).