N-(1,4-dioxan-2-ylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine

C15H27NO2 — CID 63022122

IUPACN-(1,4-dioxan-2-ylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCC1(C)C2CCC1(C)C(NCC1COCCO1)C2
InChIInChI=1S/C15H27NO2/c1-14(2)11-4-5-15(14,3)13(8-11)16-9-12-10-17-6-7-18-12/h11-13,16H,4-10H2,1-3H3
InChIKeyREDRUPHBEHTSFT-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.21
Rot. Bonds3

About N-(1,4-dioxan-2-ylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine

N-(1,4-dioxan-2-ylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine (PubChem CID 63022122) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
PubChem CID63022122
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCC1(C)C2CCC1(C)C(NCC1COCCO1)C2
InChIInChI=1S/C15H27NO2/c1-14(2)11-4-5-15(14,3)13(8-11)16-9-12-10-17-6-7-18-12/h11-13,16H,4-10H2,1-3H3
InChIKeyREDRUPHBEHTSFT-UHFFFAOYSA-N
XLogP2.21
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(1,4-dioxan-2-ylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine (CID 63022122) is N-(1,4-dioxan-2-ylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine is CC1(C)C2CCC1(C)C(NCC1COCCO1)C2.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine?
The InChIKey is REDRUPHBEHTSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-14(2)11-4-5-15(14,3)13(8-11)16-9-12-10-17-6-7-18-12/h11-13,16H,4-10H2,1-3H3.
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine?
N-(1,4-dioxan-2-ylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine has a molecular weight of 253.39 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 63022122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).