2-methyl-N-[(4,5,7-trichloro-3-ethyl-1-benzofuran-2-yl)methyl]propan-2-amine

C15H18Cl3NO — CID 104842863

IUPAC2-methyl-N-[(4,5,7-trichloro-3-ethyl-1-benzofuran-2-yl)methyl]propan-2-amine
SMILESCCc1c(CNC(C)(C)C)oc2c(Cl)cc(Cl)c(Cl)c12
InChIInChI=1S/C15H18Cl3NO/c1-5-8-11(7-19-15(2,3)4)20-14-10(17)6-9(16)13(18)12(8)14/h6,19H,5,7H2,1-4H3
InChIKeyMFSSVVGHVMTHGF-UHFFFAOYSA-N
MW334.67 g/mol
LogP5.84
Rot. Bonds3

About 2-methyl-N-[(4,5,7-trichloro-3-ethyl-1-benzofuran-2-yl)methyl]propan-2-amine

2-methyl-N-[(4,5,7-trichloro-3-ethyl-1-benzofuran-2-yl)methyl]propan-2-amine (PubChem CID 104842863) has the molecular formula C15H18Cl3NO and a molecular weight of 334.67 g/mol. Its IUPAC name is 2-methyl-N-[(4,5,7-trichloro-3-ethyl-1-benzofuran-2-yl)methyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[(4,5,7-trichloro-3-ethyl-1-benzofuran-2-yl)methyl]propan-2-amine
PubChem CID104842863
Molecular FormulaC15H18Cl3NO
Molecular Weight334.67 g/mol
Exact Mass333.05
IUPAC Name2-methyl-N-[(4,5,7-trichloro-3-ethyl-1-benzofuran-2-yl)methyl]propan-2-amine
SMILESCCc1c(CNC(C)(C)C)oc2c(Cl)cc(Cl)c(Cl)c12
InChIInChI=1S/C15H18Cl3NO/c1-5-8-11(7-19-15(2,3)4)20-14-10(17)6-9(16)13(18)12(8)14/h6,19H,5,7H2,1-4H3
InChIKeyMFSSVVGHVMTHGF-UHFFFAOYSA-N
XLogP5.84
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.67
LogP ≤ 55.84
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(4,5,7-trichloro-3-ethyl-1-benzofuran-2-yl)methyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[(4,5,7-trichloro-3-ethyl-1-benzofuran-2-yl)methyl]propan-2-amine (CID 104842863) is 2-methyl-N-[(4,5,7-trichloro-3-ethyl-1-benzofuran-2-yl)methyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[(4,5,7-trichloro-3-ethyl-1-benzofuran-2-yl)methyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[(4,5,7-trichloro-3-ethyl-1-benzofuran-2-yl)methyl]propan-2-amine is CCc1c(CNC(C)(C)C)oc2c(Cl)cc(Cl)c(Cl)c12.
What is the InChIKey of 2-methyl-N-[(4,5,7-trichloro-3-ethyl-1-benzofuran-2-yl)methyl]propan-2-amine?
The InChIKey is MFSSVVGHVMTHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl3NO/c1-5-8-11(7-19-15(2,3)4)20-14-10(17)6-9(16)13(18)12(8)14/h6,19H,5,7H2,1-4H3.
What are the key properties of 2-methyl-N-[(4,5,7-trichloro-3-ethyl-1-benzofuran-2-yl)methyl]propan-2-amine?
2-methyl-N-[(4,5,7-trichloro-3-ethyl-1-benzofuran-2-yl)methyl]propan-2-amine has a molecular weight of 334.67 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(4,5,7-trichloro-3-ethyl-1-benzofuran-2-yl)methyl]propan-2-amine is sourced from PubChem (CID 104842863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).