1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylidene-N-propylpentan-1-amine

C17H25NO2 — CID 105005676

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylidene-N-propylpentan-1-amine
SMILESC=C(CC)CC(NCCC)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H25NO2/c1-4-8-18-15(11-13(3)5-2)14-6-7-16-17(12-14)20-10-9-19-16/h6-7,12,15,18H,3-5,8-11H2,1-2H3
InChIKeyMKLREGZNZXKJDB-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.85
Rot. Bonds7

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylidene-N-propylpentan-1-amine

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylidene-N-propylpentan-1-amine (PubChem CID 105005676) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylidene-N-propylpentan-1-amine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylidene-N-propylpentan-1-amine
PubChem CID105005676
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylidene-N-propylpentan-1-amine
SMILESC=C(CC)CC(NCCC)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H25NO2/c1-4-8-18-15(11-13(3)5-2)14-6-7-16-17(12-14)20-10-9-19-16/h6-7,12,15,18H,3-5,8-11H2,1-2H3
InChIKeyMKLREGZNZXKJDB-UHFFFAOYSA-N
XLogP3.85
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propylethane-1,2-diamine
CID 55030455
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propylbutan-1-amine
CID 43495241
N-[2-tert-butylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propan-1-amine
CID 64612616
3-methylidene-1-(4-methylsulfanylphenyl)-N-propylpentan-1-amine
CID 105005861
1-(furan-3-yl)-3-methylidene-N-propylpentan-1-amine
CID 66039717
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(furan-3-yl)ethyl]propan-1-amine
CID 105029671
(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethylamino)propan-1-ol
CID 97031545
1-[4-(difluoromethoxy)phenyl]-3-methylidene-N-propylpentan-1-amine
CID 105005864
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropan-1-amine
CID 43490454
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethoxyethyl]propan-1-amine
CID 79493590
3-(2,3-dihydro-1-benzofuran-5-yl)-3-(propylamino)propan-1-ol
CID 65234969
(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol
CID 95445608

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylidene-N-propylpentan-1-amine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylidene-N-propylpentan-1-amine (CID 105005676) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylidene-N-propylpentan-1-amine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylidene-N-propylpentan-1-amine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylidene-N-propylpentan-1-amine is C=C(CC)CC(NCCC)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylidene-N-propylpentan-1-amine?
The InChIKey is MKLREGZNZXKJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-4-8-18-15(11-13(3)5-2)14-6-7-16-17(12-14)20-10-9-19-16/h6-7,12,15,18H,3-5,8-11H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylidene-N-propylpentan-1-amine?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylidene-N-propylpentan-1-amine has a molecular weight of 275.39 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylidene-N-propylpentan-1-amine is sourced from PubChem (CID 105005676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).