N-[1-(aminomethyl)-2-methylcyclohexyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

C13H22N2O3 — CID 113283661

IUPACN-[1-(aminomethyl)-2-methylcyclohexyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCC1CCCCC1(CN)NC(=O)C1=COCCO1
InChIInChI=1S/C13H22N2O3/c1-10-4-2-3-5-13(10,9-14)15-12(16)11-8-17-6-7-18-11/h8,10H,2-7,9,14H2,1H3,(H,15,16)
InChIKeyOBCGDGIYXIIJHE-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.90
Rot. Bonds3

About N-[1-(aminomethyl)-2-methylcyclohexyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

N-[1-(aminomethyl)-2-methylcyclohexyl]-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 113283661) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is N-[1-(aminomethyl)-2-methylcyclohexyl]-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-[1-(aminomethyl)-2-methylcyclohexyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID113283661
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC NameN-[1-(aminomethyl)-2-methylcyclohexyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCC1CCCCC1(CN)NC(=O)C1=COCCO1
InChIInChI=1S/C13H22N2O3/c1-10-4-2-3-5-13(10,9-14)15-12(16)11-8-17-6-7-18-11/h8,10H,2-7,9,14H2,1H3,(H,15,16)
InChIKeyOBCGDGIYXIIJHE-UHFFFAOYSA-N
XLogP0.90
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(aminomethyl)-2-methylcyclohexyl]benzamide
CID 113283646
N-[1-(aminomethyl)-2-methylcyclohexyl]-3,4-dichlorobenzamide
CID 115308514
N-[1-(aminomethyl)-2-methylcyclohexyl]-4-methylthiophene-3-carboxamide
CID 115308378
N-[1-(aminomethyl)-2-methylcyclohexyl]-5-bromothiophene-3-carboxamide
CID 107963717
N-[1-(aminomethyl)-2-methylcyclohexyl]-1,2,5-thiadiazole-3-carboxamide
CID 113283690
N-[1-(aminomethyl)-2-methylcyclohexyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 115308388
N-[1-(aminomethyl)-2-methylcyclohexyl]-2-hydroxy-5-iodobenzamide
CID 107732198
N-[1-(aminomethyl)-2-methylcyclohexyl]-5-methyl-1H-pyrazole-4-carboxamide
CID 115308618
N-[1-(aminomethyl)-2-methylcyclohexyl]-2,4-dichlorobenzamide
CID 115308512
N-[1-(aminomethyl)-2-methylcyclohexyl]-3-chloro-2-methylbenzamide
CID 107098315
N-[1-(aminomethyl)-2-methylcyclohexyl]-4-chloro-2-hydroxybenzamide
CID 115308656
N-[1-(aminomethyl)-2-methylcyclohexyl]-2-chloro-4-fluorobenzamide
CID 115308550

Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)-2-methylcyclohexyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-[1-(aminomethyl)-2-methylcyclohexyl]-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 113283661) is N-[1-(aminomethyl)-2-methylcyclohexyl]-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-[1-(aminomethyl)-2-methylcyclohexyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-[1-(aminomethyl)-2-methylcyclohexyl]-2,3-dihydro-1,4-dioxine-5-carboxamide is CC1CCCCC1(CN)NC(=O)C1=COCCO1.
What is the InChIKey of N-[1-(aminomethyl)-2-methylcyclohexyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is OBCGDGIYXIIJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-10-4-2-3-5-13(10,9-14)15-12(16)11-8-17-6-7-18-11/h8,10H,2-7,9,14H2,1H3,(H,15,16).
What are the key properties of N-[1-(aminomethyl)-2-methylcyclohexyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-[1-(aminomethyl)-2-methylcyclohexyl]-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 254.33 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)-2-methylcyclohexyl]-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 113283661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).