1-[5-(2,4-dibromophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)methanamine

C16H13Br2NOS — CID 17213032

IUPAC1-[5-(2,4-dibromophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)methanamine
SMILESBrc1ccc(-c2ccc(CNCc3cccs3)o2)c(Br)c1
InChIInChI=1S/C16H13Br2NOS/c17-11-3-5-14(15(18)8-11)16-6-4-12(20-16)9-19-10-13-2-1-7-21-13/h1-8,19H,9-10H2
InChIKeyDFMRPPSBQVPVFQ-UHFFFAOYSA-N
MW427.16 g/mol
LogP5.82
Rot. Bonds5

About 1-[5-(2,4-dibromophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)methanamine

1-[5-(2,4-dibromophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)methanamine (PubChem CID 17213032) has the molecular formula C16H13Br2NOS and a molecular weight of 427.16 g/mol. Its IUPAC name is 1-[5-(2,4-dibromophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[5-(2,4-dibromophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)methanamine
PubChem CID17213032
Molecular FormulaC16H13Br2NOS
Molecular Weight427.16 g/mol
Exact Mass424.91
IUPAC Name1-[5-(2,4-dibromophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)methanamine
SMILESBrc1ccc(-c2ccc(CNCc3cccs3)o2)c(Br)c1
InChIInChI=1S/C16H13Br2NOS/c17-11-3-5-14(15(18)8-11)16-6-4-12(20-16)9-19-10-13-2-1-7-21-13/h1-8,19H,9-10H2
InChIKeyDFMRPPSBQVPVFQ-UHFFFAOYSA-N
XLogP5.82
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.16
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-(2,4-dibromophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 17213031
N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]-1-pyridin-4-ylmethanamine
CID 17213116
N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]-1-(4-methylphenyl)methanamine
CID 17213094
1-(2,4-dibromophenyl)-N-(thiophen-2-ylmethyl)methanamine
CID 107938689
N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17213093
2-[[5-(2,4-dibromophenyl)furan-2-yl]methylamino]acetic acid
CID 66527849
N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]hexan-1-amine;hydrochloride
CID 17213045
1-[5-(3-chlorophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 17332172
N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]-3-propan-2-yloxypropan-1-amine
CID 17209187
2-(cyclohexen-1-yl)-N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]ethanamine
CID 17210373
2-(cyclohexen-1-yl)-N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]ethanamine;hydrochloride
CID 17210372
N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 17213098

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,4-dibromophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)methanamine?
The IUPAC name of 1-[5-(2,4-dibromophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)methanamine (CID 17213032) is 1-[5-(2,4-dibromophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)methanamine.
What is the SMILES notation for 1-[5-(2,4-dibromophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)methanamine?
The canonical SMILES for 1-[5-(2,4-dibromophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)methanamine is Brc1ccc(-c2ccc(CNCc3cccs3)o2)c(Br)c1.
What is the InChIKey of 1-[5-(2,4-dibromophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)methanamine?
The InChIKey is DFMRPPSBQVPVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2NOS/c17-11-3-5-14(15(18)8-11)16-6-4-12(20-16)9-19-10-13-2-1-7-21-13/h1-8,19H,9-10H2.
What are the key properties of 1-[5-(2,4-dibromophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)methanamine?
1-[5-(2,4-dibromophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)methanamine has a molecular weight of 427.16 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,4-dibromophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)methanamine is sourced from PubChem (CID 17213032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).