4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylpent-3-en-1-amine

C16H23NO2 — CID 79597976

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylpent-3-en-1-amine
SMILESCC(=CCCNC(C)C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H23NO2/c1-12(2)17-8-4-5-13(3)14-6-7-15-16(11-14)19-10-9-18-15/h5-7,11-12,17H,4,8-10H2,1-3H3
InChIKeyRPOCWCGNALKWLE-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.25
Rot. Bonds5

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylpent-3-en-1-amine

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylpent-3-en-1-amine (PubChem CID 79597976) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylpent-3-en-1-amine.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylpent-3-en-1-amine
PubChem CID79597976
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylpent-3-en-1-amine
SMILESCC(=CCCNC(C)C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H23NO2/c1-12(2)17-8-4-5-13(3)14-6-7-15-16(11-14)19-10-9-18-15/h5-7,11-12,17H,4,8-10H2,1-3H3
InChIKeyRPOCWCGNALKWLE-UHFFFAOYSA-N
XLogP3.25
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylpent-3-en-1-amine?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylpent-3-en-1-amine (CID 79597976) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylpent-3-en-1-amine.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylpent-3-en-1-amine?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylpent-3-en-1-amine is CC(=CCCNC(C)C)c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylpent-3-en-1-amine?
The InChIKey is RPOCWCGNALKWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12(2)17-8-4-5-13(3)14-6-7-15-16(11-14)19-10-9-18-15/h5-7,11-12,17H,4,8-10H2,1-3H3.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylpent-3-en-1-amine?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylpent-3-en-1-amine has a molecular weight of 261.37 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylpent-3-en-1-amine is sourced from PubChem (CID 79597976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).