N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluoro-5-methylaniline

C16H16FNO2 — CID 43122776

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluoro-5-methylaniline
SMILESCc1ccc(F)c(NC(C)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H16FNO2/c1-10-3-5-13(17)14(7-10)18-11(2)12-4-6-15-16(8-12)20-9-19-15/h3-8,11,18H,9H2,1-2H3
InChIKeyDXOZUVGJGGQPCH-UHFFFAOYSA-N
MW273.31 g/mol
LogP4.04
Rot. Bonds3

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluoro-5-methylaniline

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluoro-5-methylaniline (PubChem CID 43122776) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluoro-5-methylaniline.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluoro-5-methylaniline
PubChem CID43122776
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluoro-5-methylaniline
SMILESCc1ccc(F)c(NC(C)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H16FNO2/c1-10-3-5-13(17)14(7-10)18-11(2)12-4-6-15-16(8-12)20-9-19-15/h3-8,11,18H,9H2,1-2H3
InChIKeyDXOZUVGJGGQPCH-UHFFFAOYSA-N
XLogP4.04
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-bromo-2-fluoroaniline
CID 43555373
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylaniline
CID 43196497
N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-fluoro-2-methylaniline
CID 43195454
2-fluoro-N-[1-(4-fluorophenyl)ethyl]-5-methylaniline
CID 43088434
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methylsulfanylaniline
CID 43683480
N-[1-[4-(dimethylamino)phenyl]ethyl]-2-fluoro-5-methylaniline
CID 43772756
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-fluoroaniline
CID 43194656
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2,4-dimethylaniline
CID 43824171
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-bromo-5-methylaniline
CID 107582600
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-fluoroaniline
CID 43194239
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromo-6-fluoroaniline
CID 107598516
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluoro-5-methylaniline?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluoro-5-methylaniline (CID 43122776) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluoro-5-methylaniline.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluoro-5-methylaniline?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluoro-5-methylaniline is Cc1ccc(F)c(NC(C)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluoro-5-methylaniline?
The InChIKey is DXOZUVGJGGQPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2/c1-10-3-5-13(17)14(7-10)18-11(2)12-4-6-15-16(8-12)20-9-19-15/h3-8,11,18H,9H2,1-2H3.
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluoro-5-methylaniline?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluoro-5-methylaniline has a molecular weight of 273.31 g/mol, XLogP of 4.04, 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]-2-fluoro-5-methylaniline is sourced from PubChem (CID 43122776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).