N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butan-1-amine

C13H19NO2 — CID 20504

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butan-1-amine
SMILESCCCCNCC1COc2ccccc2O1
InChIInChI=1S/C13H19NO2/c1-2-3-8-14-9-11-10-15-12-6-4-5-7-13(12)16-11/h4-7,11,14H,2-3,8-10H2,1H3
InChIKeyODRQYAHPAJZPQP-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.22
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butan-1-amine

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butan-1-amine (PubChem CID 20504) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butan-1-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butan-1-amine
PubChem CID20504
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butan-1-amine
SMILESCCCCNCC1COc2ccccc2O1
InChIInChI=1S/C13H19NO2/c1-2-3-8-14-9-11-10-15-12-6-4-5-7-13(12)16-11/h4-7,11,14H,2-3,8-10H2,1H3
InChIKeyODRQYAHPAJZPQP-UHFFFAOYSA-N
XLogP2.22
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.22
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 N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butan-1-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butan-1-amine (CID 20504) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butan-1-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butan-1-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butan-1-amine is CCCCNCC1COc2ccccc2O1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butan-1-amine?
The InChIKey is ODRQYAHPAJZPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-2-3-8-14-9-11-10-15-12-6-4-5-7-13(12)16-11/h4-7,11,14H,2-3,8-10H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butan-1-amine?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butan-1-amine has a molecular weight of 221.30 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butan-1-amine is sourced from PubChem (CID 20504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).