N-[3-(1,3-benzodioxol-5-ylmethoxy)propyl]cyclopropanamine

C14H19NO3 — CID 62445720

IUPACN-[3-(1,3-benzodioxol-5-ylmethoxy)propyl]cyclopropanamine
SMILESc1cc2c(cc1COCCCNC1CC1)OCO2
InChIInChI=1S/C14H19NO3/c1(6-15-12-3-4-12)7-16-9-11-2-5-13-14(8-11)18-10-17-13/h2,5,8,12,15H,1,3-4,6-7,9-10H2
InChIKeyMJKYJLKTPJQVEF-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.07
Rot. Bonds7

About N-[3-(1,3-benzodioxol-5-ylmethoxy)propyl]cyclopropanamine

N-[3-(1,3-benzodioxol-5-ylmethoxy)propyl]cyclopropanamine (PubChem CID 62445720) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-ylmethoxy)propyl]cyclopropanamine.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-ylmethoxy)propyl]cyclopropanamine
PubChem CID62445720
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC NameN-[3-(1,3-benzodioxol-5-ylmethoxy)propyl]cyclopropanamine
SMILESc1cc2c(cc1COCCCNC1CC1)OCO2
InChIInChI=1S/C14H19NO3/c1(6-15-12-3-4-12)7-16-9-11-2-5-13-14(8-11)18-10-17-13/h2,5,8,12,15H,1,3-4,6-7,9-10H2
InChIKeyMJKYJLKTPJQVEF-UHFFFAOYSA-N
XLogP2.07
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.07
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

3-(1,3-benzodioxol-5-ylmethoxy)-N-ethylpropan-1-amine
CID 62445902
5-(1,3-benzodioxol-5-ylmethoxy)pentan-1-amine
CID 54966297
5-(1,3-benzodioxol-5-ylmethoxy)-N-propylpentan-1-amine
CID 62445733
5-(propoxymethyl)-1,3-benzodioxole
CID 10262036
5-(6-propan-2-yloxyhexoxymethyl)-1,3-benzodioxole
CID 163959918
N-[2-(1,3-benzodioxol-5-ylmethoxy)butyl]cyclopropanamine
CID 55077501
5-[2-(trideuteriomethoxy)ethoxymethyl]-1,3-benzodioxole
CID 171395116
2-[2-(1,3-benzodioxol-5-ylmethoxy)ethyl]piperidine
CID 82354069
5-(methoxymethoxymethyl)-1,3-benzodioxole
CID 20689919
N-(4-phenylmethoxybutyl)cyclopropanamine
CID 62445391
6-(4-bromobutoxymethyl)-2,3-dihydro-1,4-benzodioxine
CID 54195828
N-[[4-(1,3-benzodioxol-5-yloxy)phenyl]methyl]cyclopropanamine
CID 43282414

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-ylmethoxy)propyl]cyclopropanamine?
The IUPAC name of N-[3-(1,3-benzodioxol-5-ylmethoxy)propyl]cyclopropanamine (CID 62445720) is N-[3-(1,3-benzodioxol-5-ylmethoxy)propyl]cyclopropanamine.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-ylmethoxy)propyl]cyclopropanamine?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-ylmethoxy)propyl]cyclopropanamine is c1cc2c(cc1COCCCNC1CC1)OCO2.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-ylmethoxy)propyl]cyclopropanamine?
The InChIKey is MJKYJLKTPJQVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1(6-15-12-3-4-12)7-16-9-11-2-5-13-14(8-11)18-10-17-13/h2,5,8,12,15H,1,3-4,6-7,9-10H2.
What are the key properties of N-[3-(1,3-benzodioxol-5-ylmethoxy)propyl]cyclopropanamine?
N-[3-(1,3-benzodioxol-5-ylmethoxy)propyl]cyclopropanamine has a molecular weight of 249.31 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-ylmethoxy)propyl]cyclopropanamine is sourced from PubChem (CID 62445720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).