3-bromo-N-(furan-2-ylmethyl)-2-(methoxymethyl)aniline

C13H14BrNO2 — CID 61167539

IUPAC3-bromo-N-(furan-2-ylmethyl)-2-(methoxymethyl)aniline
SMILESCOCc1c(Br)cccc1NCc1ccco1
InChIInChI=1S/C13H14BrNO2/c1-16-9-11-12(14)5-2-6-13(11)15-8-10-4-3-7-17-10/h2-7,15H,8-9H2,1H3
InChIKeyXFTRFROLOFMEKD-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.80
Rot. Bonds5

About 3-bromo-N-(furan-2-ylmethyl)-2-(methoxymethyl)aniline

3-bromo-N-(furan-2-ylmethyl)-2-(methoxymethyl)aniline (PubChem CID 61167539) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 3-bromo-N-(furan-2-ylmethyl)-2-(methoxymethyl)aniline.

Molecular Properties

Compound Name3-bromo-N-(furan-2-ylmethyl)-2-(methoxymethyl)aniline
PubChem CID61167539
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name3-bromo-N-(furan-2-ylmethyl)-2-(methoxymethyl)aniline
SMILESCOCc1c(Br)cccc1NCc1ccco1
InChIInChI=1S/C13H14BrNO2/c1-16-9-11-12(14)5-2-6-13(11)15-8-10-4-3-7-17-10/h2-7,15H,8-9H2,1H3
InChIKeyXFTRFROLOFMEKD-UHFFFAOYSA-N
XLogP3.80
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-2-(methoxymethyl)-N-[(5-methylfuran-2-yl)methyl]aniline
CID 61167541
[5-[[3-bromo-2-(methoxymethyl)anilino]methyl]furan-2-yl]methanol
CID 64591230
2-[3-bromo-2-(methoxymethyl)anilino]-1-(furan-2-yl)ethanol
CID 61168153
N-(1-benzofuran-2-ylmethyl)-3-bromo-2-(methoxymethyl)aniline
CID 61166186
3-bromo-N-[(4-ethylphenyl)methyl]-2-(methoxymethyl)aniline
CID 63452483
3-bromo-2-(methoxymethyl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]aniline
CID 61168138
3-bromo-2-(methoxymethyl)-N-[(3-methoxyphenyl)methyl]aniline
CID 61166179
N-(1,3-benzodioxol-4-ylmethyl)-3-bromo-2-(methoxymethyl)aniline
CID 61168746
3-bromo-2-(methoxymethyl)-N-(3-methoxypropyl)aniline
CID 61166782
3-bromo-N-[(4-cyclopropylphenyl)methyl]-2-(methoxymethyl)aniline
CID 79969747
3-bromo-2-(methoxymethyl)-N-[(6-methoxy-2-pyridinyl)methyl]aniline
CID 63987060
N-[3-bromo-2-(methoxymethyl)phenyl]-N'-tert-butylethane-1,2-diamine
CID 107445429

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(furan-2-ylmethyl)-2-(methoxymethyl)aniline?
The IUPAC name of 3-bromo-N-(furan-2-ylmethyl)-2-(methoxymethyl)aniline (CID 61167539) is 3-bromo-N-(furan-2-ylmethyl)-2-(methoxymethyl)aniline.
What is the SMILES notation for 3-bromo-N-(furan-2-ylmethyl)-2-(methoxymethyl)aniline?
The canonical SMILES for 3-bromo-N-(furan-2-ylmethyl)-2-(methoxymethyl)aniline is COCc1c(Br)cccc1NCc1ccco1.
What is the InChIKey of 3-bromo-N-(furan-2-ylmethyl)-2-(methoxymethyl)aniline?
The InChIKey is XFTRFROLOFMEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-16-9-11-12(14)5-2-6-13(11)15-8-10-4-3-7-17-10/h2-7,15H,8-9H2,1H3.
What are the key properties of 3-bromo-N-(furan-2-ylmethyl)-2-(methoxymethyl)aniline?
3-bromo-N-(furan-2-ylmethyl)-2-(methoxymethyl)aniline has a molecular weight of 296.16 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(furan-2-ylmethyl)-2-(methoxymethyl)aniline is sourced from PubChem (CID 61167539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).