N-[1-(aminomethyl)-4-methylcyclohexyl]-1,4-dioxane-2-carboxamide

C13H24N2O3 — CID 63767249

IUPACN-[1-(aminomethyl)-4-methylcyclohexyl]-1,4-dioxane-2-carboxamide
SMILESCC1CCC(CN)(NC(=O)C2COCCO2)CC1
InChIInChI=1S/C13H24N2O3/c1-10-2-4-13(9-14,5-3-10)15-12(16)11-8-17-6-7-18-11/h10-11H,2-9,14H2,1H3,(H,15,16)
InChIKeyDRZWKJYPQFRBCX-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.43
Rot. Bonds3

About N-[1-(aminomethyl)-4-methylcyclohexyl]-1,4-dioxane-2-carboxamide

N-[1-(aminomethyl)-4-methylcyclohexyl]-1,4-dioxane-2-carboxamide (PubChem CID 63767249) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is N-[1-(aminomethyl)-4-methylcyclohexyl]-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-[1-(aminomethyl)-4-methylcyclohexyl]-1,4-dioxane-2-carboxamide
PubChem CID63767249
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC NameN-[1-(aminomethyl)-4-methylcyclohexyl]-1,4-dioxane-2-carboxamide
SMILESCC1CCC(CN)(NC(=O)C2COCCO2)CC1
InChIInChI=1S/C13H24N2O3/c1-10-2-4-13(9-14,5-3-10)15-12(16)11-8-17-6-7-18-11/h10-11H,2-9,14H2,1H3,(H,15,16)
InChIKeyDRZWKJYPQFRBCX-UHFFFAOYSA-N
XLogP0.43
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)-4-methylcyclohexyl]-1,4-dioxane-2-carboxamide?
The IUPAC name of N-[1-(aminomethyl)-4-methylcyclohexyl]-1,4-dioxane-2-carboxamide (CID 63767249) is N-[1-(aminomethyl)-4-methylcyclohexyl]-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-[1-(aminomethyl)-4-methylcyclohexyl]-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-[1-(aminomethyl)-4-methylcyclohexyl]-1,4-dioxane-2-carboxamide is CC1CCC(CN)(NC(=O)C2COCCO2)CC1.
What is the InChIKey of N-[1-(aminomethyl)-4-methylcyclohexyl]-1,4-dioxane-2-carboxamide?
The InChIKey is DRZWKJYPQFRBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-10-2-4-13(9-14,5-3-10)15-12(16)11-8-17-6-7-18-11/h10-11H,2-9,14H2,1H3,(H,15,16).
What are the key properties of N-[1-(aminomethyl)-4-methylcyclohexyl]-1,4-dioxane-2-carboxamide?
N-[1-(aminomethyl)-4-methylcyclohexyl]-1,4-dioxane-2-carboxamide has a molecular weight of 256.35 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)-4-methylcyclohexyl]-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 63767249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).