5-(1,3-benzodioxol-5-ylmethoxy)pentan-1-amine

C13H19NO3 — CID 54966297

IUPAC5-(1,3-benzodioxol-5-ylmethoxy)pentan-1-amine
SMILESNCCCCCOCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H19NO3/c14-6-2-1-3-7-15-9-11-4-5-12-13(8-11)17-10-16-12/h4-5,8H,1-3,6-7,9-10,14H2
InChIKeyIOAFTWABKCYLJD-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.06
Rot. Bonds7

About 5-(1,3-benzodioxol-5-ylmethoxy)pentan-1-amine

5-(1,3-benzodioxol-5-ylmethoxy)pentan-1-amine (PubChem CID 54966297) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethoxy)pentan-1-amine.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethoxy)pentan-1-amine
PubChem CID54966297
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name5-(1,3-benzodioxol-5-ylmethoxy)pentan-1-amine
SMILESNCCCCCOCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H19NO3/c14-6-2-1-3-7-15-9-11-4-5-12-13(8-11)17-10-16-12/h4-5,8H,1-3,6-7,9-10,14H2
InChIKeyIOAFTWABKCYLJD-UHFFFAOYSA-N
XLogP2.06
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(6-propan-2-yloxyhexoxymethyl)-1,3-benzodioxole
CID 163959918
5-(1,3-benzodioxol-5-ylmethoxy)-N-propylpentan-1-amine
CID 62445733
5-(propoxymethyl)-1,3-benzodioxole
CID 10262036
3-(1,3-benzodioxol-5-ylmethoxy)-N-ethylpropan-1-amine
CID 62445902
N-[3-(1,3-benzodioxol-5-ylmethoxy)propyl]cyclopropanamine
CID 62445720
[4-(1,3-benzodioxol-5-ylmethoxymethyl)-2-pyridinyl]methanamine
CID 63889462
6-(4-bromobutoxymethyl)-2,3-dihydro-1,4-benzodioxine
CID 54195828
O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
CID 22419624
5-[2-(trideuteriomethoxy)ethoxymethyl]-1,3-benzodioxole
CID 171395116
4-(1,3-benzodioxol-5-ylmethoxy)pentan-1-amine
CID 62445906
5-(methoxymethoxymethyl)-1,3-benzodioxole
CID 20689919
6-(naphthalen-2-ylmethoxy)hexan-1-amine
CID 86078826

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethoxy)pentan-1-amine?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethoxy)pentan-1-amine (CID 54966297) is 5-(1,3-benzodioxol-5-ylmethoxy)pentan-1-amine.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethoxy)pentan-1-amine?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethoxy)pentan-1-amine is NCCCCCOCc1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethoxy)pentan-1-amine?
The InChIKey is IOAFTWABKCYLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c14-6-2-1-3-7-15-9-11-4-5-12-13(8-11)17-10-16-12/h4-5,8H,1-3,6-7,9-10,14H2.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethoxy)pentan-1-amine?
5-(1,3-benzodioxol-5-ylmethoxy)pentan-1-amine has a molecular weight of 237.30 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethoxy)pentan-1-amine is sourced from PubChem (CID 54966297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).