N-(2,2-dimethyl-1,3-dioxan-5-yl)-7-oxabicyclo[2.2.1]heptan-2-amine

C12H21NO3 — CID 106658878

IUPACN-(2,2-dimethyl-1,3-dioxan-5-yl)-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESCC1(C)OCC(NC2CC3CCC2O3)CO1
InChIInChI=1S/C12H21NO3/c1-12(2)14-6-8(7-15-12)13-10-5-9-3-4-11(10)16-9/h8-11,13H,3-7H2,1-2H3
InChIKeyYOHSKGJRAWJDCJ-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.05
Rot. Bonds2

About N-(2,2-dimethyl-1,3-dioxan-5-yl)-7-oxabicyclo[2.2.1]heptan-2-amine

N-(2,2-dimethyl-1,3-dioxan-5-yl)-7-oxabicyclo[2.2.1]heptan-2-amine (PubChem CID 106658878) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is N-(2,2-dimethyl-1,3-dioxan-5-yl)-7-oxabicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-(2,2-dimethyl-1,3-dioxan-5-yl)-7-oxabicyclo[2.2.1]heptan-2-amine
PubChem CID106658878
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC NameN-(2,2-dimethyl-1,3-dioxan-5-yl)-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESCC1(C)OCC(NC2CC3CCC2O3)CO1
InChIInChI=1S/C12H21NO3/c1-12(2)14-6-8(7-15-12)13-10-5-9-3-4-11(10)16-9/h8-11,13H,3-7H2,1-2H3
InChIKeyYOHSKGJRAWJDCJ-UHFFFAOYSA-N
XLogP1.05
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(2,2-dimethyl-1,3-dioxan-5-yl)-7-oxabicyclo[2.2.1]heptan-2-amine with MolForge

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Related Compounds

N-(7-oxabicyclo[2.2.1]heptan-2-yl)-2,6-dioxaspiro[4.5]decan-9-amine
CID 80721035
N-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 80720172
N-[3-(4-chlorophenyl)cyclobutyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80715069
N-cyclooctyl-2,2-dimethyl-1,3-dioxan-5-amine
CID 113429645
1-cyclopropyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrrolidin-3-amine
CID 80715147
N-[(1R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]acetamide
CID 91023793
N-(2-ethylcyclobutyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 130679057
N-[3-(3-bromophenyl)cyclobutyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80715267
[2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]cyclohexyl]methanol
CID 106359859
N-(2-tert-butylcyclohexyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80715919
N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-azabicyclo[2.2.2]octan-3-amine
CID 80714777
4-amino-3-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)oxolane-3-carboxamide
CID 80719997

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-1,3-dioxan-5-yl)-7-oxabicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-(2,2-dimethyl-1,3-dioxan-5-yl)-7-oxabicyclo[2.2.1]heptan-2-amine (CID 106658878) is N-(2,2-dimethyl-1,3-dioxan-5-yl)-7-oxabicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-(2,2-dimethyl-1,3-dioxan-5-yl)-7-oxabicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-(2,2-dimethyl-1,3-dioxan-5-yl)-7-oxabicyclo[2.2.1]heptan-2-amine is CC1(C)OCC(NC2CC3CCC2O3)CO1.
What is the InChIKey of N-(2,2-dimethyl-1,3-dioxan-5-yl)-7-oxabicyclo[2.2.1]heptan-2-amine?
The InChIKey is YOHSKGJRAWJDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-12(2)14-6-8(7-15-12)13-10-5-9-3-4-11(10)16-9/h8-11,13H,3-7H2,1-2H3.
What are the key properties of N-(2,2-dimethyl-1,3-dioxan-5-yl)-7-oxabicyclo[2.2.1]heptan-2-amine?
N-(2,2-dimethyl-1,3-dioxan-5-yl)-7-oxabicyclo[2.2.1]heptan-2-amine has a molecular weight of 227.30 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-1,3-dioxan-5-yl)-7-oxabicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 106658878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).