N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentylideneethanamine

C15H19NO2 — CID 11207320

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentylideneethanamine
SMILESC(CNCc1ccc2c(c1)OCO2)=C1CCCC1
InChIInChI=1S/C15H19NO2/c1-2-4-12(3-1)7-8-16-10-13-5-6-14-15(9-13)18-11-17-14/h5-7,9,16H,1-4,8,10-11H2
InChIKeyZBUMSDQYAGLDLG-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.01
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentylideneethanamine

N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentylideneethanamine (PubChem CID 11207320) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentylideneethanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentylideneethanamine
PubChem CID11207320
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentylideneethanamine
SMILESC(CNCc1ccc2c(c1)OCO2)=C1CCCC1
InChIInChI=1S/C15H19NO2/c1-2-4-12(3-1)7-8-16-10-13-5-6-14-15(9-13)18-11-17-14/h5-7,9,16H,1-4,8,10-11H2
InChIKeyZBUMSDQYAGLDLG-UHFFFAOYSA-N
XLogP3.01
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-Methylenedioxymethamphetamine
CID 1615
3,4-Methylenedioxyamphetamine
CID 1614
Methylenedioxyethamphetamine
CID 105039
N-Methyl-3,4-methylenedioxyamphetamine Hydrochloride
CID 71285
1-Piperonylpiperazine
CID 94426
(+)-3,4-(Methylenedioxy)amphetamine
CID 3050061
3,4-Mdpa
CID 559375
Benzo-1,3-dioxole-5-methylamine
CID 75799
1,3-Benzodioxole-5-ethanamine
CID 73874
MDE hydrochloride
CID 3057998
(-)-3,4-(Methylenedioxy)amphetamine
CID 3046161
N-methyl-1-(1,3-benzodioxol-5-yl)-2-butanamine
CID 124844

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentylideneethanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentylideneethanamine (CID 11207320) is N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentylideneethanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentylideneethanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentylideneethanamine is C(CNCc1ccc2c(c1)OCO2)=C1CCCC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentylideneethanamine?
The InChIKey is ZBUMSDQYAGLDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-2-4-12(3-1)7-8-16-10-13-5-6-14-15(9-13)18-11-17-14/h5-7,9,16H,1-4,8,10-11H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentylideneethanamine?
N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentylideneethanamine has a molecular weight of 245.32 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentylideneethanamine is sourced from PubChem (CID 11207320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).