N-[(5-chloro-2-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine

C16H15ClFNO2 — CID 115761415

IUPACN-[(5-chloro-2-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
SMILESFc1ccc(Cl)cc1CNCC1COc2ccccc2O1
InChIInChI=1S/C16H15ClFNO2/c17-12-5-6-14(18)11(7-12)8-19-9-13-10-20-15-3-1-2-4-16(15)21-13/h1-7,13,19H,8-10H2
InChIKeyQEOTZLXUDDLLIC-UHFFFAOYSA-N
MW307.75 g/mol
LogP3.41
Rot. Bonds4

About N-[(5-chloro-2-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine

N-[(5-chloro-2-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine (PubChem CID 115761415) has the molecular formula C16H15ClFNO2 and a molecular weight of 307.75 g/mol. Its IUPAC name is N-[(5-chloro-2-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine.

Molecular Properties

Compound NameN-[(5-chloro-2-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
PubChem CID115761415
Molecular FormulaC16H15ClFNO2
Molecular Weight307.75 g/mol
Exact Mass307.08
IUPAC NameN-[(5-chloro-2-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
SMILESFc1ccc(Cl)cc1CNCC1COc2ccccc2O1
InChIInChI=1S/C16H15ClFNO2/c17-12-5-6-14(18)11(7-12)8-19-9-13-10-20-15-3-1-2-4-16(15)21-13/h1-7,13,19H,8-10H2
InChIKeyQEOTZLXUDDLLIC-UHFFFAOYSA-N
XLogP3.41
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.75
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 43182098
N-benzyl-1-[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 125479896
N-[(4-bromo-2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 115651371
N-[(5-chloro-2-fluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 115761843
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-fluorobenzamide
CID 51230523
N-[(3-bromo-4-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 83232405
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine chloride
CID 53351720
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,2,2-trifluoroethanamine
CID 54892953
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2-ethoxyphenyl)methyl]methanamine
CID 78804473
4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenol
CID 867998
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-methylphenyl)methyl]methanamine
CID 43182095
4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzene-1,2-diol
CID 43182111

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine?
The IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine (CID 115761415) is N-[(5-chloro-2-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine.
What is the SMILES notation for N-[(5-chloro-2-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine?
The canonical SMILES for N-[(5-chloro-2-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine is Fc1ccc(Cl)cc1CNCC1COc2ccccc2O1.
What is the InChIKey of N-[(5-chloro-2-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine?
The InChIKey is QEOTZLXUDDLLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO2/c17-12-5-6-14(18)11(7-12)8-19-9-13-10-20-15-3-1-2-4-16(15)21-13/h1-7,13,19H,8-10H2.
What are the key properties of N-[(5-chloro-2-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine?
N-[(5-chloro-2-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine has a molecular weight of 307.75 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine is sourced from PubChem (CID 115761415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).