N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(furan-3-yl)methanamine

C13H12BrNO3 — CID 113224545

IUPACN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(furan-3-yl)methanamine
SMILESBrc1cc2c(cc1CNCc1ccoc1)OCO2
InChIInChI=1S/C13H12BrNO3/c14-11-4-13-12(17-8-18-13)3-10(11)6-15-5-9-1-2-16-7-9/h1-4,7,15H,5-6,8H2
InChIKeyNLCCQUPVXVHAQN-UHFFFAOYSA-N
MW310.15 g/mol
LogP3.06
Rot. Bonds4

About N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(furan-3-yl)methanamine

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(furan-3-yl)methanamine (PubChem CID 113224545) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(furan-3-yl)methanamine.

Molecular Properties

Compound NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(furan-3-yl)methanamine
PubChem CID113224545
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(furan-3-yl)methanamine
SMILESBrc1cc2c(cc1CNCc1ccoc1)OCO2
InChIInChI=1S/C13H12BrNO3/c14-11-4-13-12(17-8-18-13)3-10(11)6-15-5-9-1-2-16-7-9/h1-4,7,15H,5-6,8H2
InChIKeyNLCCQUPVXVHAQN-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

6-[(furan-3-ylmethylamino)methyl]-1,3-benzodioxol-5-ol
CID 113229742
N-(1,3-benzodioxol-4-ylmethyl)-1-(furan-3-yl)methanamine
CID 60980403
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(5-bromothiophen-2-yl)methanamine
CID 60744317
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)methanamine
CID 60658073
2,6-dibromo-4-[(furan-3-ylmethylamino)methyl]phenol
CID 113224538
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 60685789
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,2-difluoroethanamine
CID 115405665
(6-bromo-1,3-benzodioxol-5-yl)methylhydrazine
CID 16772287
N'-[(6-bromo-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 60887613
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoropropan-1-amine
CID 115733052
1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine
CID 103859290
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine
CID 43391894

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(furan-3-yl)methanamine?
The IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(furan-3-yl)methanamine (CID 113224545) is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(furan-3-yl)methanamine.
What is the SMILES notation for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(furan-3-yl)methanamine?
The canonical SMILES for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(furan-3-yl)methanamine is Brc1cc2c(cc1CNCc1ccoc1)OCO2.
What is the InChIKey of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(furan-3-yl)methanamine?
The InChIKey is NLCCQUPVXVHAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c14-11-4-13-12(17-8-18-13)3-10(11)6-15-5-9-1-2-16-7-9/h1-4,7,15H,5-6,8H2.
What are the key properties of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(furan-3-yl)methanamine?
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(furan-3-yl)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 N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(furan-3-yl)methanamine is sourced from PubChem (CID 113224545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).