6-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine

C15H15FN2O2 — CID 28904068

IUPAC6-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine
SMILESNc1cc2c(cc1NCc1ccc(F)cc1)OCCO2
InChIInChI=1S/C15H15FN2O2/c16-11-3-1-10(2-4-11)9-18-13-8-15-14(7-12(13)17)19-5-6-20-15/h1-4,7-8,18H,5-6,9,17H2
InChIKeyAMIYCKSWULDLPZ-UHFFFAOYSA-N
MW274.30 g/mol
LogP2.79
Rot. Bonds3

About 6-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine

6-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine (PubChem CID 28904068) has the molecular formula C15H15FN2O2 and a molecular weight of 274.30 g/mol. Its IUPAC name is 6-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine.

Molecular Properties

Compound Name6-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine
PubChem CID28904068
Molecular FormulaC15H15FN2O2
Molecular Weight274.30 g/mol
Exact Mass274.11
IUPAC Name6-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine
SMILESNc1cc2c(cc1NCc1ccc(F)cc1)OCCO2
InChIInChI=1S/C15H15FN2O2/c16-11-3-1-10(2-4-11)9-18-13-8-15-14(7-12(13)17)19-5-6-20-15/h1-4,7-8,18H,5-6,9,17H2
InChIKeyAMIYCKSWULDLPZ-UHFFFAOYSA-N
XLogP2.79
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 28904773
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,5-difluoroaniline
CID 28614019
6-N-(1,2-oxazol-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 81170517
6-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 115515255
2-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)benzene-1,2-diamine
CID 115124436
6-N-(2-chloro-4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 29080229
6-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 54982377
4-fluoro-1-N-[(4-fluorophenyl)methyl]-5-propan-2-yloxybenzene-1,2-diamine
CID 63594336
6-N-[(1-methylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 82881816
3-amino-4-[(4-fluorophenyl)methylamino]benzonitrile
CID 43518027
6-bromo-N-[(4-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 62121624
2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-fluoroaniline
CID 60868599

Frequently Asked Questions

What is the IUPAC name of 6-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The IUPAC name of 6-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine (CID 28904068) is 6-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine.
What is the SMILES notation for 6-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The canonical SMILES for 6-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine is Nc1cc2c(cc1NCc1ccc(F)cc1)OCCO2.
What is the InChIKey of 6-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The InChIKey is AMIYCKSWULDLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2/c16-11-3-1-10(2-4-11)9-18-13-8-15-14(7-12(13)17)19-5-6-20-15/h1-4,7-8,18H,5-6,9,17H2.
What are the key properties of 6-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
6-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine has a molecular weight of 274.30 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine is sourced from PubChem (CID 28904068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).