N-[[5-(2,3,4,6-tetrachlorophenyl)furan-2-yl]methyl]ethanamine

C13H11Cl4NO — CID 106889099

IUPACN-[[5-(2,3,4,6-tetrachlorophenyl)furan-2-yl]methyl]ethanamine
SMILESCCNCc1ccc(-c2c(Cl)cc(Cl)c(Cl)c2Cl)o1
InChIInChI=1S/C13H11Cl4NO/c1-2-18-6-7-3-4-10(19-7)11-8(14)5-9(15)12(16)13(11)17/h3-5,18H,2,6H2,1H3
InChIKeyTXOQVFAMRBIIRS-UHFFFAOYSA-N
MW339.05 g/mol
LogP5.67
Rot. Bonds4

About N-[[5-(2,3,4,6-tetrachlorophenyl)furan-2-yl]methyl]ethanamine

N-[[5-(2,3,4,6-tetrachlorophenyl)furan-2-yl]methyl]ethanamine (PubChem CID 106889099) has the molecular formula C13H11Cl4NO and a molecular weight of 339.05 g/mol. Its IUPAC name is N-[[5-(2,3,4,6-tetrachlorophenyl)furan-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-(2,3,4,6-tetrachlorophenyl)furan-2-yl]methyl]ethanamine
PubChem CID106889099
Molecular FormulaC13H11Cl4NO
Molecular Weight339.05 g/mol
Exact Mass336.96
IUPAC NameN-[[5-(2,3,4,6-tetrachlorophenyl)furan-2-yl]methyl]ethanamine
SMILESCCNCc1ccc(-c2c(Cl)cc(Cl)c(Cl)c2Cl)o1
InChIInChI=1S/C13H11Cl4NO/c1-2-18-6-7-3-4-10(19-7)11-8(14)5-9(15)12(16)13(11)17/h3-5,18H,2,6H2,1H3
InChIKeyTXOQVFAMRBIIRS-UHFFFAOYSA-N
XLogP5.67
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.05
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(2,3,4,5,6-pentamethylphenyl)furan-2-yl]methyl]ethanamine
CID 106888548
N-[[5-(2-chloro-4-fluorophenyl)furan-2-yl]methyl]ethanamine
CID 43624793
N-[(4,5,7-trichloro-1-benzofuran-2-yl)methyl]ethanamine
CID 65439392
N-[[5-(4-chloro-2-methylphenyl)furan-2-yl]methyl]ethanamine
CID 43624933
N-[[5-(2-bromo-5-chloro-4-methylphenyl)furan-2-yl]methyl]ethanamine
CID 104724948
N-[[5-(2,5-dichloro-4-methoxyphenyl)furan-2-yl]methyl]ethanamine
CID 106889030
1-[[5-(3,5-dichlorophenyl)furan-2-yl]methylamino]propan-2-ol
CID 4723653
N-[[5-(3-propylphenyl)furan-2-yl]methyl]ethanamine
CID 106888028
N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]propan-1-amine;hydrochloride
CID 17332122
N-[[5-(5-methylthiophen-3-yl)furan-2-yl]methyl]ethanamine
CID 106887386
N-[[5-(3-methoxyphenyl)furan-2-yl]methyl]ethanamine
CID 106886886
N-[[5-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-2-yl]methyl]ethanamine
CID 62451647

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,3,4,6-tetrachlorophenyl)furan-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-(2,3,4,6-tetrachlorophenyl)furan-2-yl]methyl]ethanamine (CID 106889099) is N-[[5-(2,3,4,6-tetrachlorophenyl)furan-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-(2,3,4,6-tetrachlorophenyl)furan-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-(2,3,4,6-tetrachlorophenyl)furan-2-yl]methyl]ethanamine is CCNCc1ccc(-c2c(Cl)cc(Cl)c(Cl)c2Cl)o1.
What is the InChIKey of N-[[5-(2,3,4,6-tetrachlorophenyl)furan-2-yl]methyl]ethanamine?
The InChIKey is TXOQVFAMRBIIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl4NO/c1-2-18-6-7-3-4-10(19-7)11-8(14)5-9(15)12(16)13(11)17/h3-5,18H,2,6H2,1H3.
What are the key properties of N-[[5-(2,3,4,6-tetrachlorophenyl)furan-2-yl]methyl]ethanamine?
N-[[5-(2,3,4,6-tetrachlorophenyl)furan-2-yl]methyl]ethanamine has a molecular weight of 339.05 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,3,4,6-tetrachlorophenyl)furan-2-yl]methyl]ethanamine is sourced from PubChem (CID 106889099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).