1-(5-methylfuran-2-yl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine

C14H14Cl3NO — CID 43234666

IUPAC1-(5-methylfuran-2-yl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine
SMILESCc1ccc(C(C)NCc2c(Cl)ccc(Cl)c2Cl)o1
InChIInChI=1S/C14H14Cl3NO/c1-8-3-6-13(19-8)9(2)18-7-10-11(15)4-5-12(16)14(10)17/h3-6,9,18H,7H2,1-2H3
InChIKeyHTNJGEDDQXCOOC-UHFFFAOYSA-N
MW318.63 g/mol
LogP5.40
Rot. Bonds4

About 1-(5-methylfuran-2-yl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine

1-(5-methylfuran-2-yl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine (PubChem CID 43234666) has the molecular formula C14H14Cl3NO and a molecular weight of 318.63 g/mol. Its IUPAC name is 1-(5-methylfuran-2-yl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(5-methylfuran-2-yl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine
PubChem CID43234666
Molecular FormulaC14H14Cl3NO
Molecular Weight318.63 g/mol
Exact Mass317.01
IUPAC Name1-(5-methylfuran-2-yl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine
SMILESCc1ccc(C(C)NCc2c(Cl)ccc(Cl)c2Cl)o1
InChIInChI=1S/C14H14Cl3NO/c1-8-3-6-13(19-8)9(2)18-7-10-11(15)4-5-12(16)14(10)17/h3-6,9,18H,7H2,1-2H3
InChIKeyHTNJGEDDQXCOOC-UHFFFAOYSA-N
XLogP5.40
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.63
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chlorophenyl)methyl]-1-(5-methylfuran-2-yl)ethanamine
CID 43178081
1-(4-methylphenyl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine
CID 78943862
(2R)-1-[1-(5-methylfuran-2-yl)ethylamino]propan-2-ol
CID 103906700
(2R)-1-[[(1R)-1-(5-methylfuran-2-yl)ethyl]amino]propan-2-ol
CID 93082108
N-[(4-chloro-3-nitrophenyl)methyl]-1-(5-methylfuran-2-yl)ethanamine
CID 51203985
(1S)-N-(furan-2-ylmethyl)-1-(5-methylfuran-2-yl)ethanamine
CID 30111067
1-(4-methylsulfanylphenyl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine
CID 43433903
1-(5-methylfuran-2-yl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]ethanamine
CID 104578495
1-(5-methylfuran-2-yl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 62760002
N-[1-(5-methylfuran-2-yl)ethyl]prop-2-en-1-amine
CID 43177065
N-[(3,5-dimethoxyphenyl)methyl]-1-(5-methylfuran-2-yl)ethanamine
CID 43222058
3-[[1-(5-methylfuran-2-yl)ethylamino]methyl]phenol
CID 43222033

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylfuran-2-yl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine?
The IUPAC name of 1-(5-methylfuran-2-yl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine (CID 43234666) is 1-(5-methylfuran-2-yl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine.
What is the SMILES notation for 1-(5-methylfuran-2-yl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine?
The canonical SMILES for 1-(5-methylfuran-2-yl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine is Cc1ccc(C(C)NCc2c(Cl)ccc(Cl)c2Cl)o1.
What is the InChIKey of 1-(5-methylfuran-2-yl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine?
The InChIKey is HTNJGEDDQXCOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl3NO/c1-8-3-6-13(19-8)9(2)18-7-10-11(15)4-5-12(16)14(10)17/h3-6,9,18H,7H2,1-2H3.
What are the key properties of 1-(5-methylfuran-2-yl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine?
1-(5-methylfuran-2-yl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine has a molecular weight of 318.63 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylfuran-2-yl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine is sourced from PubChem (CID 43234666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).