N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethoxyethyl]propan-1-amine

C15H23NO4 — CID 79493590

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethoxyethyl]propan-1-amine
SMILESCCCNC(c1ccc2c(c1)OCCO2)C(OC)OC
InChIInChI=1S/C15H23NO4/c1-4-7-16-14(15(17-2)18-3)11-5-6-12-13(10-11)20-9-8-19-12/h5-6,10,14-16H,4,7-9H2,1-3H3
InChIKeyMLUHGYCMPURYHK-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.12
Rot. Bonds7

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethoxyethyl]propan-1-amine

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethoxyethyl]propan-1-amine (PubChem CID 79493590) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethoxyethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethoxyethyl]propan-1-amine
PubChem CID79493590
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethoxyethyl]propan-1-amine
SMILESCCCNC(c1ccc2c(c1)OCCO2)C(OC)OC
InChIInChI=1S/C15H23NO4/c1-4-7-16-14(15(17-2)18-3)11-5-6-12-13(10-11)20-9-8-19-12/h5-6,10,14-16H,4,7-9H2,1-3H3
InChIKeyMLUHGYCMPURYHK-UHFFFAOYSA-N
XLogP2.12
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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
2-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-2-methoxyethanamine
CID 116722579
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-N-methylpropan-1-amine
CID 79617292
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propylbutan-1-amine
CID 43495241
N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyrimidin-5-yl)methyl]propan-1-amine
CID 115826842
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(furan-3-yl)ethyl]propan-1-amine
CID 105029671
N-[1-(2,3-dihydro-1-benzofuran-5-yl)-2,2-difluoroethyl]propan-1-amine
CID 80605296
1-(2,3-dihydro-1-benzofuran-5-yl)-2-ethyl-N-propylbutan-1-amine
CID 43495473
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylidene-N-propylpentan-1-amine
CID 105005676
N-[2-tert-butylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propan-1-amine
CID 64612616
N-[2,3-dihydro-1,4-benzodioxin-6-yl(oxolan-2-yl)methyl]propan-1-amine
CID 43495861
N-[2,3-dihydro-1,4-benzodioxin-6-yl(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 65360463

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethoxyethyl]propan-1-amine?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethoxyethyl]propan-1-amine (CID 79493590) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethoxyethyl]propan-1-amine.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethoxyethyl]propan-1-amine?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethoxyethyl]propan-1-amine is CCCNC(c1ccc2c(c1)OCCO2)C(OC)OC.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethoxyethyl]propan-1-amine?
The InChIKey is MLUHGYCMPURYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-4-7-16-14(15(17-2)18-3)11-5-6-12-13(10-11)20-9-8-19-12/h5-6,10,14-16H,4,7-9H2,1-3H3.
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethoxyethyl]propan-1-amine?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethoxyethyl]propan-1-amine has a molecular weight of 281.35 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethoxyethyl]propan-1-amine is sourced from PubChem (CID 79493590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).