1-(1,3-benzodioxol-5-yl)-N-[(5-bromofuran-2-yl)methyl]methanamine

C13H12BrNO3 — CID 28649829

IUPAC1-(1,3-benzodioxol-5-yl)-N-[(5-bromofuran-2-yl)methyl]methanamine
SMILESBrc1ccc(CNCc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C13H12BrNO3/c14-13-4-2-10(18-13)7-15-6-9-1-3-11-12(5-9)17-8-16-11/h1-5,15H,6-8H2
InChIKeyJPILVCLNOBDXSW-UHFFFAOYSA-N
MW310.15 g/mol
LogP3.06
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-N-[(5-bromofuran-2-yl)methyl]methanamine

1-(1,3-benzodioxol-5-yl)-N-[(5-bromofuran-2-yl)methyl]methanamine (PubChem CID 28649829) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[(5-bromofuran-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[(5-bromofuran-2-yl)methyl]methanamine
PubChem CID28649829
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[(5-bromofuran-2-yl)methyl]methanamine
SMILESBrc1ccc(CNCc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C13H12BrNO3/c14-13-4-2-10(18-13)7-15-6-9-1-3-11-12(5-9)17-8-16-11/h1-5,15H,6-8H2
InChIKeyJPILVCLNOBDXSW-UHFFFAOYSA-N
XLogP3.06
TPSA43.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[(5-chlorofuran-2-yl)methyl]methanamine
CID 60662705
5-[(1,3-benzodioxol-5-ylmethylamino)methyl]furan-2-carbonitrile
CID 115651294
1-(1,3-benzodioxol-5-yl)-N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]methanamine
CID 17056439
1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methylphenyl)methyl]methanamine
CID 115875869
1-(1,3-benzodioxol-5-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 28650039
N-[(5-chlorofuran-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 60659002
1-(1,3-benzodioxol-5-yl)-N-[[5-(2,5-dichlorophenyl)furan-2-yl]methyl]methanamine
CID 4723563
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide
CID 75531515
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79352053
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 55378485
1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride
CID 54605734
zinc;N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]ethane-1,2-diamine;dichloride;hydrate
CID 139073879

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(5-bromofuran-2-yl)methyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(5-bromofuran-2-yl)methyl]methanamine (CID 28649829) is 1-(1,3-benzodioxol-5-yl)-N-[(5-bromofuran-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[(5-bromofuran-2-yl)methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[(5-bromofuran-2-yl)methyl]methanamine is Brc1ccc(CNCc2ccc3c(c2)OCO3)o1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[(5-bromofuran-2-yl)methyl]methanamine?
The InChIKey is JPILVCLNOBDXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c14-13-4-2-10(18-13)7-15-6-9-1-3-11-12(5-9)17-8-16-11/h1-5,15H,6-8H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[(5-bromofuran-2-yl)methyl]methanamine?
1-(1,3-benzodioxol-5-yl)-N-[(5-bromofuran-2-yl)methyl]methanamine has a molecular weight of 310.15 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[(5-bromofuran-2-yl)methyl]methanamine is sourced from PubChem (CID 28649829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).