N-[3-(2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-yl)propyl]-N-methylbutan-1-amine

C16H27NO2 — CID 143615617

IUPACN-[3-(2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-yl)propyl]-N-methylbutan-1-amine
SMILESCCCCN(C)CCCC1=CC2OCCOC2C=C1
InChIInChI=1S/C16H27NO2/c1-3-4-9-17(2)10-5-6-14-7-8-15-16(13-14)19-12-11-18-15/h7-8,13,15-16H,3-6,9-12H2,1-2H3
InChIKeyDGUKAFLSBDDGGW-UHFFFAOYSA-N
MW265.40 g/mol
LogP2.78
Rot. Bonds7

About N-[3-(2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-yl)propyl]-N-methylbutan-1-amine

N-[3-(2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-yl)propyl]-N-methylbutan-1-amine (PubChem CID 143615617) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is N-[3-(2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-yl)propyl]-N-methylbutan-1-amine.

Molecular Properties

Compound NameN-[3-(2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-yl)propyl]-N-methylbutan-1-amine
PubChem CID143615617
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC NameN-[3-(2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-yl)propyl]-N-methylbutan-1-amine
SMILESCCCCN(C)CCCC1=CC2OCCOC2C=C1
InChIInChI=1S/C16H27NO2/c1-3-4-9-17(2)10-5-6-14-7-8-15-16(13-14)19-12-11-18-15/h7-8,13,15-16H,3-6,9-12H2,1-2H3
InChIKeyDGUKAFLSBDDGGW-UHFFFAOYSA-N
XLogP2.78
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[3-(2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-yl)propyl]-N-methylbutan-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-[3-(2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-yl)propyl]-N-methylbutan-1-amine?
The IUPAC name of N-[3-(2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-yl)propyl]-N-methylbutan-1-amine (CID 143615617) is N-[3-(2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-yl)propyl]-N-methylbutan-1-amine.
What is the SMILES notation for N-[3-(2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-yl)propyl]-N-methylbutan-1-amine?
The canonical SMILES for N-[3-(2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-yl)propyl]-N-methylbutan-1-amine is CCCCN(C)CCCC1=CC2OCCOC2C=C1.
What is the InChIKey of N-[3-(2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-yl)propyl]-N-methylbutan-1-amine?
The InChIKey is DGUKAFLSBDDGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-3-4-9-17(2)10-5-6-14-7-8-15-16(13-14)19-12-11-18-15/h7-8,13,15-16H,3-6,9-12H2,1-2H3.
What are the key properties of N-[3-(2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-yl)propyl]-N-methylbutan-1-amine?
N-[3-(2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-yl)propyl]-N-methylbutan-1-amine has a molecular weight of 265.40 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-yl)propyl]-N-methylbutan-1-amine is sourced from PubChem (CID 143615617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).