N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-fluoro-4-methylaniline

C16H16FNO2 — CID 28617768

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-fluoro-4-methylaniline
SMILESCc1ccc(NCc2ccc3c(c2)OCCO3)cc1F
InChIInChI=1S/C16H16FNO2/c1-11-2-4-13(9-14(11)17)18-10-12-3-5-15-16(8-12)20-7-6-19-15/h2-5,8-9,18H,6-7,10H2,1H3
InChIKeyFJFCJRUSAOXXHM-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.52
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-fluoro-4-methylaniline

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-fluoro-4-methylaniline (PubChem CID 28617768) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-fluoro-4-methylaniline.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-fluoro-4-methylaniline
PubChem CID28617768
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-fluoro-4-methylaniline
SMILESCc1ccc(NCc2ccc3c(c2)OCCO3)cc1F
InChIInChI=1S/C16H16FNO2/c1-11-2-4-13(9-14(11)17)18-10-12-3-5-15-16(8-12)20-7-6-19-15/h2-5,8-9,18H,6-7,10H2,1H3
InChIKeyFJFCJRUSAOXXHM-UHFFFAOYSA-N
XLogP3.52
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 ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluoro-3-methoxyaniline
CID 114838369
N-[(3,4-dimethylphenyl)methyl]-3-fluoro-4-methylaniline
CID 43764440
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-iodoaniline
CID 28975647
4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2,6-dimethylphenol
CID 28932299
4-fluoro-N-[(3-fluoro-4-methylphenyl)methyl]aniline
CID 63645330
N-(1,3-benzodioxol-5-ylmethyl)-2,5-difluoro-4-methylaniline
CID 103584645
N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-methylaniline
CID 720553
6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methylpyridin-3-amine
CID 103926145
4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,6-dimethylaniline
CID 63448939
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,5-difluoroaniline
CID 28614019
N-[(3-chloro-4-methylphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 106816117
4-bromo-N-[(3-fluoro-4-methylphenyl)methyl]-3-methylaniline
CID 63645668

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-fluoro-4-methylaniline?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-fluoro-4-methylaniline (CID 28617768) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-fluoro-4-methylaniline.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-fluoro-4-methylaniline?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-fluoro-4-methylaniline is Cc1ccc(NCc2ccc3c(c2)OCCO3)cc1F.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-fluoro-4-methylaniline?
The InChIKey is FJFCJRUSAOXXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2/c1-11-2-4-13(9-14(11)17)18-10-12-3-5-15-16(8-12)20-7-6-19-15/h2-5,8-9,18H,6-7,10H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-fluoro-4-methylaniline?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-fluoro-4-methylaniline has a molecular weight of 273.31 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-fluoro-4-methylaniline is sourced from PubChem (CID 28617768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).