3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine

C16H23NO2 — CID 79337473

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine
SMILESCC(=Cc1ccc2c(c1)OCCO2)CNCC(C)C
InChIInChI=1S/C16H23NO2/c1-12(2)10-17-11-13(3)8-14-4-5-15-16(9-14)19-7-6-18-15/h4-5,8-9,12,17H,6-7,10-11H2,1-3H3
InChIKeyXPZQYZRLWJHMNA-UHFFFAOYSA-N
MW261.36 g/mol
LogP3.11
Rot. Bonds5

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine (PubChem CID 79337473) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine
PubChem CID79337473
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine
SMILESCC(=Cc1ccc2c(c1)OCCO2)CNCC(C)C
InChIInChI=1S/C16H23NO2/c1-12(2)10-17-11-13(3)8-14-4-5-15-16(9-14)19-7-6-18-15/h4-5,8-9,12,17H,6-7,10-11H2,1-3H3
InChIKeyXPZQYZRLWJHMNA-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
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-N-(2-methylpropyl)butan-1-amine
CID 79341702
N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enyl]-2-methylpropan-1-amine
CID 79346981
3-(3,4-difluorophenyl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine
CID 79337268
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-N-ethyl-3-methylbutan-1-amine
CID 79339071
3-(6-methoxynaphthalen-2-yl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine
CID 79344285
6-[(E)-4-methyl-2-nitropent-1-enyl]-2,3-dihydro-1,4-benzodioxine
CID 55112423
(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-N-propylbut-3-en-2-amine
CID 103093646
2-methyl-N-(2-methylpropyl)-3-pyridin-4-ylprop-2-en-1-amine
CID 79340967
(Z)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-ol
CID 143128827
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

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine (CID 79337473) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine is CC(=Cc1ccc2c(c1)OCCO2)CNCC(C)C.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine?
The InChIKey is XPZQYZRLWJHMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12(2)10-17-11-13(3)8-14-4-5-15-16(9-14)19-7-6-18-15/h4-5,8-9,12,17H,6-7,10-11H2,1-3H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(2-methylpropyl)prop-2-en-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 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine is sourced from PubChem (CID 79337473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).