2-(1,3-benzodioxol-5-yl)-2-pyrrol-1-ylethanamine

C13H14N2O2 — CID 82021304

IUPAC2-(1,3-benzodioxol-5-yl)-2-pyrrol-1-ylethanamine
SMILESNCC(c1ccc2c(c1)OCO2)n1cccc1
InChIInChI=1S/C13H14N2O2/c14-8-11(15-5-1-2-6-15)10-3-4-12-13(7-10)17-9-16-12/h1-7,11H,8-9,14H2
InChIKeyUJYAUIBSSXLJHD-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.76
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-2-pyrrol-1-ylethanamine

2-(1,3-benzodioxol-5-yl)-2-pyrrol-1-ylethanamine (PubChem CID 82021304) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-pyrrol-1-ylethanamine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-2-pyrrol-1-ylethanamine
PubChem CID82021304
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name2-(1,3-benzodioxol-5-yl)-2-pyrrol-1-ylethanamine
SMILESNCC(c1ccc2c(c1)OCO2)n1cccc1
InChIInChI=1S/C13H14N2O2/c14-8-11(15-5-1-2-6-15)10-3-4-12-13(7-10)17-9-16-12/h1-7,11H,8-9,14H2
InChIKeyUJYAUIBSSXLJHD-UHFFFAOYSA-N
XLogP1.76
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-yl)-2-(2,3-dihydroindol-1-yl)ethanamine
CID 43327440
(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 55278725
(1S)-2-amino-1-(1,3-benzodioxol-5-yl)ethanol
CID 6992913
(2R)-2-(1,3-benzodioxol-5-yl)-2-methoxyethanamine
CID 93341356
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(1,3-benzodioxol-5-yl)ethanamine
CID 82752184
2-(1,3-benzodioxol-5-yl)-2-(3-ethylpiperidin-1-yl)ethanamine
CID 43584359
N-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)-3-pyrrol-1-ylpropanamide
CID 46342795
2-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)propan-1-amine
CID 82140472
1-(1,3-benzodioxol-5-yl)-N,3,3-trimethylbutane-1,4-diamine
CID 116950084
1-(1,3-benzodioxol-5-yl)-N-benzylethane-1,2-diamine
CID 65383583
(1R)-1-(1,3-benzodioxol-5-yl)-2-chloroethanol
CID 93182688
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-pyrrol-1-ylethanamine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-pyrrol-1-ylethanamine (CID 82021304) is 2-(1,3-benzodioxol-5-yl)-2-pyrrol-1-ylethanamine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-2-pyrrol-1-ylethanamine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-pyrrol-1-ylethanamine is NCC(c1ccc2c(c1)OCO2)n1cccc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-2-pyrrol-1-ylethanamine?
The InChIKey is UJYAUIBSSXLJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c14-8-11(15-5-1-2-6-15)10-3-4-12-13(7-10)17-9-16-12/h1-7,11H,8-9,14H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-2-pyrrol-1-ylethanamine?
2-(1,3-benzodioxol-5-yl)-2-pyrrol-1-ylethanamine has a molecular weight of 230.27 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-2-pyrrol-1-ylethanamine is sourced from PubChem (CID 82021304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).