N-methyl-3-(5-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-N-propylpropan-1-amine

C16H27NO2 — CID 135225411

IUPACN-methyl-3-(5-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-N-propylpropan-1-amine
SMILESCCCN(C)CCCC1=CC(C)C2OCCOC2=C1
InChIInChI=1S/C16H27NO2/c1-4-7-17(3)8-5-6-14-11-13(2)16-15(12-14)18-9-10-19-16/h11-13,16H,4-10H2,1-3H3
InChIKeyCEJDKCIFUSHIGW-UHFFFAOYSA-N
MW265.40 g/mol
LogP2.98
Rot. Bonds6

About N-methyl-3-(5-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-N-propylpropan-1-amine

N-methyl-3-(5-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-N-propylpropan-1-amine (PubChem CID 135225411) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is N-methyl-3-(5-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-N-propylpropan-1-amine.

Molecular Properties

Compound NameN-methyl-3-(5-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-N-propylpropan-1-amine
PubChem CID135225411
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC NameN-methyl-3-(5-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-N-propylpropan-1-amine
SMILESCCCN(C)CCCC1=CC(C)C2OCCOC2=C1
InChIInChI=1S/C16H27NO2/c1-4-7-17(3)8-5-6-14-11-13(2)16-15(12-14)18-9-10-19-16/h11-13,16H,4-10H2,1-3H3
InChIKeyCEJDKCIFUSHIGW-UHFFFAOYSA-N
XLogP2.98
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(5-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-N-propylpropan-1-amine?
The IUPAC name of N-methyl-3-(5-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-N-propylpropan-1-amine (CID 135225411) is N-methyl-3-(5-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-N-propylpropan-1-amine.
What is the SMILES notation for N-methyl-3-(5-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-N-propylpropan-1-amine?
The canonical SMILES for N-methyl-3-(5-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-N-propylpropan-1-amine is CCCN(C)CCCC1=CC(C)C2OCCOC2=C1.
What is the InChIKey of N-methyl-3-(5-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-N-propylpropan-1-amine?
The InChIKey is CEJDKCIFUSHIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-4-7-17(3)8-5-6-14-11-13(2)16-15(12-14)18-9-10-19-16/h11-13,16H,4-10H2,1-3H3.
What are the key properties of N-methyl-3-(5-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-N-propylpropan-1-amine?
N-methyl-3-(5-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-N-propylpropan-1-amine has a molecular weight of 265.40 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(5-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxin-7-yl)-N-propylpropan-1-amine is sourced from PubChem (CID 135225411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).