1-(1,3-benzodioxol-5-yl)-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)ethanamine

C17H21NO2 — CID 43782351

IUPAC1-(1,3-benzodioxol-5-yl)-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)ethanamine
SMILESCC(NCC1CC2C=CC1C2)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H21NO2/c1-11(13-4-5-16-17(8-13)20-10-19-16)18-9-15-7-12-2-3-14(15)6-12/h2-5,8,11-12,14-15,18H,6-7,9-10H2,1H3
InChIKeyYYKDLCZJUMQVMH-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.28
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)ethanamine

1-(1,3-benzodioxol-5-yl)-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)ethanamine (PubChem CID 43782351) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)ethanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)ethanamine
PubChem CID43782351
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)ethanamine
SMILESCC(NCC1CC2C=CC1C2)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H21NO2/c1-11(13-4-5-16-17(8-13)20-10-19-16)18-9-15-7-12-2-3-14(15)6-12/h2-5,8,11-12,14-15,18H,6-7,9-10H2,1H3
InChIKeyYYKDLCZJUMQVMH-UHFFFAOYSA-N
XLogP3.28
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-(1,3-benzodioxol-5-yl)ethylamino]methyl]cyclobutan-1-ol
CID 66006062
1-(1,3-benzodioxol-5-yl)-N-(cyclobutylmethyl)ethanamine
CID 43298420
3-[[1-(1,3-benzodioxol-5-yl)ethylamino]methyl]cyclopentan-1-ol
CID 103271544
1-(1,3-benzodioxol-5-yl)-N-[(5-methyloxolan-2-yl)methyl]ethanamine
CID 82833988
1-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol
CID 43499381
2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]ethanol
CID 29083160
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(3-methylcyclopentyl)methyl]ethanamine
CID 107412072
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylpropan-1-amine
CID 113348615
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107165903
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 63226050

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)ethanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)ethanamine (CID 43782351) is 1-(1,3-benzodioxol-5-yl)-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)ethanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)ethanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)ethanamine is CC(NCC1CC2C=CC1C2)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)ethanamine?
The InChIKey is YYKDLCZJUMQVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-11(13-4-5-16-17(8-13)20-10-19-16)18-9-15-7-12-2-3-14(15)6-12/h2-5,8,11-12,14-15,18H,6-7,9-10H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)ethanamine?
1-(1,3-benzodioxol-5-yl)-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)ethanamine has a molecular weight of 271.36 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)ethanamine is sourced from PubChem (CID 43782351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).