1-(1,3-benzodioxol-5-yl)-N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]methanamine

C20H18BrNO3 — CID 17056439

IUPAC1-(1,3-benzodioxol-5-yl)-N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]methanamine
SMILESCc1cc(Br)ccc1-c1ccc(CNCc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C20H18BrNO3/c1-13-8-15(21)3-5-17(13)18-7-4-16(25-18)11-22-10-14-2-6-19-20(9-14)24-12-23-19/h2-9,22H,10-12H2,1H3
InChIKeyAIPAEMQVRSCAJP-UHFFFAOYSA-N
MW400.27 g/mol
LogP5.04
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]methanamine

1-(1,3-benzodioxol-5-yl)-N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]methanamine (PubChem CID 17056439) has the molecular formula C20H18BrNO3 and a molecular weight of 400.27 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]methanamine
PubChem CID17056439
Molecular FormulaC20H18BrNO3
Molecular Weight400.27 g/mol
Exact Mass399.05
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]methanamine
SMILESCc1cc(Br)ccc1-c1ccc(CNCc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C20H18BrNO3/c1-13-8-15(21)3-5-17(13)18-7-4-16(25-18)11-22-10-14-2-6-19-20(9-14)24-12-23-19/h2-9,22H,10-12H2,1H3
InChIKeyAIPAEMQVRSCAJP-UHFFFAOYSA-N
XLogP5.04
TPSA43.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.27
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(1,3-benzodioxol-5-yl)-N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]methanamine with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[(5-bromofuran-2-yl)methyl]methanamine
CID 28649829
1-(1,3-benzodioxol-5-yl)-N-[[5-(2,5-dichlorophenyl)furan-2-yl]methyl]methanamine
CID 4723563
1-(1,3-benzodioxol-5-yl)-N-[(5-chlorofuran-2-yl)methyl]methanamine
CID 60662705
1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methylphenyl)methyl]methanamine
CID 115875869
N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]-1-(4-methylphenyl)methanamine
CID 17213094
N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-2-methoxyethanamine
CID 17056480
N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17213093
5-[(1,3-benzodioxol-5-ylmethylamino)methyl]furan-2-carbonitrile
CID 115651294
4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-dimethylphenol
CID 28831979
1-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2-ethoxyphenyl)methyl]methanamine;hydrochloride
CID 17291869
1-[5-(4-bromo-2-methylphenyl)furan-2-yl]propan-2-one
CID 81288975
N-[(5-chlorofuran-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 60659002

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]methanamine (CID 17056439) is 1-(1,3-benzodioxol-5-yl)-N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]methanamine is Cc1cc(Br)ccc1-c1ccc(CNCc2ccc3c(c2)OCO3)o1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]methanamine?
The InChIKey is AIPAEMQVRSCAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO3/c1-13-8-15(21)3-5-17(13)18-7-4-16(25-18)11-22-10-14-2-6-19-20(9-14)24-12-23-19/h2-9,22H,10-12H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]methanamine?
1-(1,3-benzodioxol-5-yl)-N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]methanamine has a molecular weight of 400.27 g/mol, XLogP of 5.04, 5 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-(4-bromo-2-methylphenyl)furan-2-yl]methyl]methanamine is sourced from PubChem (CID 17056439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).