1-(1,3-benzodioxol-5-yl)-N-[2-(cyclopenten-1-yl)ethyl]ethanamine

C16H21NO2 — CID 103904485

IUPAC1-(1,3-benzodioxol-5-yl)-N-[2-(cyclopenten-1-yl)ethyl]ethanamine
SMILESCC(NCCC1=CCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H21NO2/c1-12(17-9-8-13-4-2-3-5-13)14-6-7-15-16(10-14)19-11-18-15/h4,6-7,10,12,17H,2-3,5,8-9,11H2,1H3
InChIKeyWHKWBFKGRDZKHW-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.57
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-N-[2-(cyclopenten-1-yl)ethyl]ethanamine

1-(1,3-benzodioxol-5-yl)-N-[2-(cyclopenten-1-yl)ethyl]ethanamine (PubChem CID 103904485) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[2-(cyclopenten-1-yl)ethyl]ethanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[2-(cyclopenten-1-yl)ethyl]ethanamine
PubChem CID103904485
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[2-(cyclopenten-1-yl)ethyl]ethanamine
SMILESCC(NCCC1=CCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H21NO2/c1-12(17-9-8-13-4-2-3-5-13)14-6-7-15-16(10-14)19-11-18-15/h4,6-7,10,12,17H,2-3,5,8-9,11H2,1H3
InChIKeyWHKWBFKGRDZKHW-UHFFFAOYSA-N
XLogP3.57
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.57
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

N-[2-(cyclopenten-1-yl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine
CID 106169038
2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]ethanol
CID 29083160
1-(3-bromo-4-methoxyphenyl)-N-[2-(cyclopenten-1-yl)ethyl]ethanamine
CID 106170053
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 63226050
(1S)-N-[2-(cyclohexen-1-yl)ethyl]-1-phenylethanamine
CID 29052043
1-(1,3-benzodioxol-5-yl)-N-(2-pyridin-3-ylethyl)ethanamine
CID 60896071
N-[1-(1,3-benzodioxol-5-yl)ethyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine
CID 63314707
2-[2-(cyclopenten-1-yl)ethylamino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 106173895
1-(1,3-benzodioxol-5-yl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]ethanamine
CID 103777111
1-(1,3-benzodioxol-5-yl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]ethanamine
CID 166223021
1-(1,3-benzodioxol-5-yl)-N-(cyclobutylmethyl)ethanamine
CID 43298420
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylpropan-1-amine
CID 113348615

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[2-(cyclopenten-1-yl)ethyl]ethanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[2-(cyclopenten-1-yl)ethyl]ethanamine (CID 103904485) is 1-(1,3-benzodioxol-5-yl)-N-[2-(cyclopenten-1-yl)ethyl]ethanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[2-(cyclopenten-1-yl)ethyl]ethanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[2-(cyclopenten-1-yl)ethyl]ethanamine is CC(NCCC1=CCCC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[2-(cyclopenten-1-yl)ethyl]ethanamine?
The InChIKey is WHKWBFKGRDZKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-12(17-9-8-13-4-2-3-5-13)14-6-7-15-16(10-14)19-11-18-15/h4,6-7,10,12,17H,2-3,5,8-9,11H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[2-(cyclopenten-1-yl)ethyl]ethanamine?
1-(1,3-benzodioxol-5-yl)-N-[2-(cyclopenten-1-yl)ethyl]ethanamine has a molecular weight of 259.35 g/mol, XLogP of 3.57, 5 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-(cyclopenten-1-yl)ethyl]ethanamine is sourced from PubChem (CID 103904485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).