1-(1,3-benzodioxol-4-yl)-N-[(2-bromo-4-fluorophenyl)methyl]methanamine

C15H13BrFNO2 — CID 61210593

IUPAC1-(1,3-benzodioxol-4-yl)-N-[(2-bromo-4-fluorophenyl)methyl]methanamine
SMILESFc1ccc(CNCc2cccc3c2OCO3)c(Br)c1
InChIInChI=1S/C15H13BrFNO2/c16-13-6-12(17)5-4-10(13)7-18-8-11-2-1-3-14-15(11)20-9-19-14/h1-6,18H,7-9H2
InChIKeyGWGQIWQXAMYZQQ-UHFFFAOYSA-N
MW338.18 g/mol
LogP3.61
Rot. Bonds4

About 1-(1,3-benzodioxol-4-yl)-N-[(2-bromo-4-fluorophenyl)methyl]methanamine

1-(1,3-benzodioxol-4-yl)-N-[(2-bromo-4-fluorophenyl)methyl]methanamine (PubChem CID 61210593) has the molecular formula C15H13BrFNO2 and a molecular weight of 338.18 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-4-yl)-N-[(2-bromo-4-fluorophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-4-yl)-N-[(2-bromo-4-fluorophenyl)methyl]methanamine
PubChem CID61210593
Molecular FormulaC15H13BrFNO2
Molecular Weight338.18 g/mol
Exact Mass337.01
IUPAC Name1-(1,3-benzodioxol-4-yl)-N-[(2-bromo-4-fluorophenyl)methyl]methanamine
SMILESFc1ccc(CNCc2cccc3c2OCO3)c(Br)c1
InChIInChI=1S/C15H13BrFNO2/c16-13-6-12(17)5-4-10(13)7-18-8-11-2-1-3-14-15(11)20-9-19-14/h1-6,18H,7-9H2
InChIKeyGWGQIWQXAMYZQQ-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

1-(1,3-benzodioxol-4-yl)-N-[(2-bromo-4-methylphenyl)methyl]methanamine
CID 115556709
N-(1,3-benzodioxol-4-ylmethyl)-2-bromo-4-fluorobenzamide
CID 61149573
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoroaniline
CID 43583790
1-(2-bromo-4-fluorophenyl)-N-[(2-fluorophenyl)methyl]methanamine
CID 28582593
1-(1,3-benzodioxol-4-yl)-N-[(5-bromo-2-chlorophenyl)methyl]methanamine
CID 103792717
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-fluoroaniline
CID 107632697
N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2-fluoroaniline
CID 43583401
N'-(1,3-benzodioxol-4-ylmethyl)ethane-1,2-diamine
CID 60888930
1-(1,3-benzodioxol-4-yl)-N-(furan-2-ylmethyl)methanamine
CID 43583250
(1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)ethanamine
CID 81364742
[3-[[(2-bromo-4-fluorophenyl)methylamino]methyl]phenyl]methanol
CID 103792992
N-(1,3-benzodioxol-4-ylmethyl)-1-(furan-3-yl)methanamine
CID 60980403

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-4-yl)-N-[(2-bromo-4-fluorophenyl)methyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-4-yl)-N-[(2-bromo-4-fluorophenyl)methyl]methanamine (CID 61210593) is 1-(1,3-benzodioxol-4-yl)-N-[(2-bromo-4-fluorophenyl)methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-4-yl)-N-[(2-bromo-4-fluorophenyl)methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-4-yl)-N-[(2-bromo-4-fluorophenyl)methyl]methanamine is Fc1ccc(CNCc2cccc3c2OCO3)c(Br)c1.
What is the InChIKey of 1-(1,3-benzodioxol-4-yl)-N-[(2-bromo-4-fluorophenyl)methyl]methanamine?
The InChIKey is GWGQIWQXAMYZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO2/c16-13-6-12(17)5-4-10(13)7-18-8-11-2-1-3-14-15(11)20-9-19-14/h1-6,18H,7-9H2.
What are the key properties of 1-(1,3-benzodioxol-4-yl)-N-[(2-bromo-4-fluorophenyl)methyl]methanamine?
1-(1,3-benzodioxol-4-yl)-N-[(2-bromo-4-fluorophenyl)methyl]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 1-(1,3-benzodioxol-4-yl)-N-[(2-bromo-4-fluorophenyl)methyl]methanamine is sourced from PubChem (CID 61210593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).