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

C16H14Br2ClNOS — CID 17213031

IUPAC1-[5-(2,4-dibromophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
SMILESBrc1ccc(-c2ccc(CNCc3cccs3)o2)c(Br)c1.Cl
InChIInChI=1S/C16H13Br2NOS.ClH/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;1H
InChIKeyPXBFMDQJDRUSAQ-UHFFFAOYSA-N
MW463.62 g/mol
LogP6.24
Rot. Bonds5

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

1-[5-(2,4-dibromophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride (PubChem CID 17213031) has the molecular formula C16H14Br2ClNOS and a molecular weight of 463.62 g/mol. Its IUPAC name is 1-[5-(2,4-dibromophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride.

Molecular Properties

Compound Name1-[5-(2,4-dibromophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
PubChem CID17213031
Molecular FormulaC16H14Br2ClNOS
Molecular Weight463.62 g/mol
Exact Mass460.89
IUPAC Name1-[5-(2,4-dibromophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
SMILESBrc1ccc(-c2ccc(CNCc3cccs3)o2)c(Br)c1.Cl
InChIInChI=1S/C16H13Br2NOS.ClH/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;1H
InChIKeyPXBFMDQJDRUSAQ-UHFFFAOYSA-N
XLogP6.24
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 56.24
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
CID 17213032
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;hydrochloride
CID 17213093
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
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
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]-3-propan-2-yloxypropan-1-amine
CID 17209187
2-(cyclohexen-1-yl)-N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]ethanamine
CID 17210373
N'-(2-chloro-4-nitrophenyl)-N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]ethane-1,2-diamine;hydrochloride
CID 17213061

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,4-dibromophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride?
The IUPAC name of 1-[5-(2,4-dibromophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride (CID 17213031) is 1-[5-(2,4-dibromophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride.
What is the SMILES notation for 1-[5-(2,4-dibromophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride?
The canonical SMILES for 1-[5-(2,4-dibromophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride is Brc1ccc(-c2ccc(CNCc3cccs3)o2)c(Br)c1.Cl.
What is the InChIKey of 1-[5-(2,4-dibromophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride?
The InChIKey is PXBFMDQJDRUSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2NOS.ClH/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;1H.
What are the key properties of 1-[5-(2,4-dibromophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride?
1-[5-(2,4-dibromophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride has a molecular weight of 463.62 g/mol, XLogP of 6.24, 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;hydrochloride is sourced from PubChem (CID 17213031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).