2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-N-ethyl-3-methylbutan-1-amine

C16H23NO2 — CID 79339071

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-N-ethyl-3-methylbutan-1-amine
SMILESCCNCC(=Cc1ccc2c(c1)OCCO2)C(C)C
InChIInChI=1S/C16H23NO2/c1-4-17-11-14(12(2)3)9-13-5-6-15-16(10-13)19-8-7-18-15/h5-6,9-10,12,17H,4,7-8,11H2,1-3H3
InChIKeyPKQJYCYZORFREI-UHFFFAOYSA-N
MW261.36 g/mol
LogP3.11
Rot. Bonds5

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-N-ethyl-3-methylbutan-1-amine

2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-N-ethyl-3-methylbutan-1-amine (PubChem CID 79339071) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-N-ethyl-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-N-ethyl-3-methylbutan-1-amine
PubChem CID79339071
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-N-ethyl-3-methylbutan-1-amine
SMILESCCNCC(=Cc1ccc2c(c1)OCCO2)C(C)C
InChIInChI=1S/C16H23NO2/c1-4-17-11-14(12(2)3)9-13-5-6-15-16(10-13)19-8-7-18-15/h5-6,9-10,12,17H,4,7-8,11H2,1-3H3
InChIKeyPKQJYCYZORFREI-UHFFFAOYSA-N
XLogP3.11
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 79342677
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-3-methylbutyl]cyclopropanamine
CID 79342430
6-[(Z)-3-methyl-2-nitrobut-1-enyl]-2,3-dihydro-1,4-benzodioxine
CID 115347740
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine
CID 79337473
(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-N-propylbut-3-en-2-amine
CID 103093646
6-[(E)-4-methyl-2-nitropent-1-enyl]-2,3-dihydro-1,4-benzodioxine
CID 55112423
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-N-(2-methylpropyl)butan-1-amine
CID 79341702
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
(Z)-1-(1,3-benzodioxol-5-yl)-2-hydroxy-4-methylpent-1-en-3-one
CID 130434088
(Z)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-ol
CID 143128827
N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enyl]-2-methylpropan-1-amine
CID 79346981
(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enal;ethane
CID 143300593

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-N-ethyl-3-methylbutan-1-amine?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-N-ethyl-3-methylbutan-1-amine (CID 79339071) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-N-ethyl-3-methylbutan-1-amine.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-N-ethyl-3-methylbutan-1-amine?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-N-ethyl-3-methylbutan-1-amine is CCNCC(=Cc1ccc2c(c1)OCCO2)C(C)C.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-N-ethyl-3-methylbutan-1-amine?
The InChIKey is PKQJYCYZORFREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-4-17-11-14(12(2)3)9-13-5-6-15-16(10-13)19-8-7-18-15/h5-6,9-10,12,17H,4,7-8,11H2,1-3H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-N-ethyl-3-methylbutan-1-amine?
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-N-ethyl-3-methylbutan-1-amine has a molecular weight of 261.36 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-N-ethyl-3-methylbutan-1-amine is sourced from PubChem (CID 79339071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).