N-[1-(1,3-benzodioxol-5-yl)ethyl]aniline

C15H15NO2 — CID 42841562

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]aniline
SMILESCC(Nc1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H15NO2/c1-11(16-13-5-3-2-4-6-13)12-7-8-14-15(9-12)18-10-17-14/h2-9,11,16H,10H2,1H3
InChIKeyLMMKBSNPXQGWCB-UHFFFAOYSA-N
MW241.29 g/mol
LogP3.59
Rot. Bonds3

About N-[1-(1,3-benzodioxol-5-yl)ethyl]aniline

N-[1-(1,3-benzodioxol-5-yl)ethyl]aniline (PubChem CID 42841562) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]aniline.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]aniline
PubChem CID42841562
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]aniline
SMILESCC(Nc1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H15NO2/c1-11(16-13-5-3-2-4-6-13)12-7-8-14-15(9-12)18-10-17-14/h2-9,11,16H,10H2,1H3
InChIKeyLMMKBSNPXQGWCB-UHFFFAOYSA-N
XLogP3.59
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylaniline
CID 43196497
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-fluoroaniline
CID 43194656
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-fluoroaniline
CID 43194239
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylsulfanylaniline
CID 43192277
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methylsulfanylaniline
CID 43683480
N-[1-(1,3-benzodioxol-5-yl)ethyl]thiophen-3-amine
CID 66350380
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-bromo-5-methylaniline
CID 107582600
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1,3-dihydro-2-benzofuran-5-amine
CID 99776834
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-bromo-4-methylaniline
CID 63464566
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-morpholin-4-ylaniline
CID 167822387

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]aniline?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]aniline (CID 42841562) is N-[1-(1,3-benzodioxol-5-yl)ethyl]aniline.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]aniline?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]aniline is CC(Nc1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]aniline?
The InChIKey is LMMKBSNPXQGWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2/c1-11(16-13-5-3-2-4-6-13)12-7-8-14-15(9-12)18-10-17-14/h2-9,11,16H,10H2,1H3.
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]aniline?
N-[1-(1,3-benzodioxol-5-yl)ethyl]aniline has a molecular weight of 241.29 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]aniline is sourced from PubChem (CID 42841562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).