N-[3-(1,3-benzodioxol-5-yl)propyl]butan-1-amine

C14H21NO2 — CID 134979211

IUPACN-[3-(1,3-benzodioxol-5-yl)propyl]butan-1-amine
SMILESCCCCNCCCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H21NO2/c1-2-3-8-15-9-4-5-12-6-7-13-14(10-12)17-11-16-13/h6-7,10,15H,2-5,8-9,11H2,1H3
InChIKeyQEQKYTXYMLLPPF-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.74
Rot. Bonds7

About N-[3-(1,3-benzodioxol-5-yl)propyl]butan-1-amine

N-[3-(1,3-benzodioxol-5-yl)propyl]butan-1-amine (PubChem CID 134979211) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yl)propyl]butan-1-amine.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-yl)propyl]butan-1-amine
PubChem CID134979211
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC NameN-[3-(1,3-benzodioxol-5-yl)propyl]butan-1-amine
SMILESCCCCNCCCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H21NO2/c1-2-3-8-15-9-4-5-12-6-7-13-14(10-12)17-11-16-13/h6-7,10,15H,2-5,8-9,11H2,1H3
InChIKeyQEQKYTXYMLLPPF-UHFFFAOYSA-N
XLogP2.74
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.74
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-[3-(1,3-benzodioxol-5-yl)propyl]butan-1-amine?
The IUPAC name of N-[3-(1,3-benzodioxol-5-yl)propyl]butan-1-amine (CID 134979211) is N-[3-(1,3-benzodioxol-5-yl)propyl]butan-1-amine.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-yl)propyl]butan-1-amine?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-yl)propyl]butan-1-amine is CCCCNCCCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-yl)propyl]butan-1-amine?
The InChIKey is QEQKYTXYMLLPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-2-3-8-15-9-4-5-12-6-7-13-14(10-12)17-11-16-13/h6-7,10,15H,2-5,8-9,11H2,1H3.
What are the key properties of N-[3-(1,3-benzodioxol-5-yl)propyl]butan-1-amine?
N-[3-(1,3-benzodioxol-5-yl)propyl]butan-1-amine has a molecular weight of 235.33 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-yl)propyl]butan-1-amine is sourced from PubChem (CID 134979211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).