N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylcyclohexan-1-amine

C17H25NO2 — CID 43178290

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylcyclohexan-1-amine
SMILESCC1CCCC(NCCc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C17H25NO2/c1-13-3-2-4-15(11-13)18-8-7-14-5-6-16-17(12-14)20-10-9-19-16/h5-6,12-13,15,18H,2-4,7-11H2,1H3
InChIKeyHLHQJBYDALONRJ-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.17
Rot. Bonds4

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylcyclohexan-1-amine

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylcyclohexan-1-amine (PubChem CID 43178290) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylcyclohexan-1-amine
PubChem CID43178290
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylcyclohexan-1-amine
SMILESCC1CCCC(NCCc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C17H25NO2/c1-13-3-2-4-15(11-13)18-8-7-14-5-6-16-17(12-14)20-10-9-19-16/h5-6,12-13,15,18H,2-4,7-11H2,1H3
InChIKeyHLHQJBYDALONRJ-UHFFFAOYSA-N
XLogP3.17
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylcyclohexan-1-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-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylcyclohexan-1-amine?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylcyclohexan-1-amine (CID 43178290) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylcyclohexan-1-amine.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylcyclohexan-1-amine?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylcyclohexan-1-amine is CC1CCCC(NCCc2ccc3c(c2)OCCO3)C1.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylcyclohexan-1-amine?
The InChIKey is HLHQJBYDALONRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-13-3-2-4-15(11-13)18-8-7-14-5-6-16-17(12-14)20-10-9-19-16/h5-6,12-13,15,18H,2-4,7-11H2,1H3.
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylcyclohexan-1-amine?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylcyclohexan-1-amine has a molecular weight of 275.39 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylcyclohexan-1-amine is sourced from PubChem (CID 43178290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).