N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-fluorophenyl)methanamine

C15H13BrFNO2 — CID 30612253

IUPACN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-fluorophenyl)methanamine
SMILESFc1ccc(CNCc2cc(Br)c3c(c2)OCO3)cc1
InChIInChI=1S/C15H13BrFNO2/c16-13-5-11(6-14-15(13)20-9-19-14)8-18-7-10-1-3-12(17)4-2-10/h1-6,18H,7-9H2
InChIKeyOVEOMVXGOMBWOW-UHFFFAOYSA-N
MW338.18 g/mol
LogP3.61
Rot. Bonds4

About N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-fluorophenyl)methanamine

N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-fluorophenyl)methanamine (PubChem CID 30612253) has the molecular formula C15H13BrFNO2 and a molecular weight of 338.18 g/mol. Its IUPAC name is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-fluorophenyl)methanamine.

Molecular Properties

Compound NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-fluorophenyl)methanamine
PubChem CID30612253
Molecular FormulaC15H13BrFNO2
Molecular Weight338.18 g/mol
Exact Mass337.01
IUPAC NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-fluorophenyl)methanamine
SMILESFc1ccc(CNCc2cc(Br)c3c(c2)OCO3)cc1
InChIInChI=1S/C15H13BrFNO2/c16-13-5-11(6-14-15(13)20-9-19-14)8-18-7-10-1-3-12(17)4-2-10/h1-6,18H,7-9H2
InChIKeyOVEOMVXGOMBWOW-UHFFFAOYSA-N
XLogP3.61
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzodioxol-4-ylmethyl)-2-(4-bromo-2,5-dimethoxyphenyl)ethanamine
CID 122180957
2-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]ethanamine
CID 2163740
2-(1,3-benzodioxol-5-yl)-N-(5-bromo-2-methoxybenzyl)ethanamine
CID 1723436
2-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]ethanamine
CID 2247700
N-[3-bromo-4-(cyclopentyloxy)-5-methoxybenzyl]-2-phenylethanamine hydrochloride
CID 2962427
N-(1,3-benzodioxol-5-ylmethyl)-2-cyclohexylidene-2-fluoroethanamine
CID 23646093
4-(2-(((6-Bromo-1,3-benzodioxol-5-yl)methyl)amino)ethyl)phenol
CID 290548
2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine
CID 1119879
(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-fluorobenzyl)-2-propenamide
CID 1481493
(2-Benzo[1,3]dioxol-5-yl-ethyl)-(2-bromo-4,5-dimethoxy-benzyl)-amine
CID 2055052
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromophenyl)-N-methylprop-2-en-1-amine;hydrochloride
CID 145954264
N-(1,3-benzodioxol-4-ylmethyl)-2-(3-bromo-5-(18F)fluoro-2-methoxyphenyl)ethanamine
CID 168277148

Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-fluorophenyl)methanamine?
The IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-fluorophenyl)methanamine (CID 30612253) is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-fluorophenyl)methanamine.
What is the SMILES notation for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-fluorophenyl)methanamine?
The canonical SMILES for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-fluorophenyl)methanamine is Fc1ccc(CNCc2cc(Br)c3c(c2)OCO3)cc1.
What is the InChIKey of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-fluorophenyl)methanamine?
The InChIKey is OVEOMVXGOMBWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO2/c16-13-5-11(6-14-15(13)20-9-19-14)8-18-7-10-1-3-12(17)4-2-10/h1-6,18H,7-9H2.
What are the key properties of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-fluorophenyl)methanamine?
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-fluorophenyl)methanamine has a molecular weight of 338.18 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-fluorophenyl)methanamine is sourced from PubChem (CID 30612253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).