5-chloro-2-ethyl-N-methoxy-4,6-dimethyl-2,3-dihydro-1-benzofuran-3-amine

C13H18ClNO2 — CID 81482097

IUPAC5-chloro-2-ethyl-N-methoxy-4,6-dimethyl-2,3-dihydro-1-benzofuran-3-amine
SMILESCCC1Oc2cc(C)c(Cl)c(C)c2C1NOC
InChIInChI=1S/C13H18ClNO2/c1-5-9-13(15-16-4)11-8(3)12(14)7(2)6-10(11)17-9/h6,9,13,15H,5H2,1-4H3
InChIKeyFBCWLMMAJYNHJR-UHFFFAOYSA-N
MW255.74 g/mol
LogP3.32
Rot. Bonds3

About 5-chloro-2-ethyl-N-methoxy-4,6-dimethyl-2,3-dihydro-1-benzofuran-3-amine

5-chloro-2-ethyl-N-methoxy-4,6-dimethyl-2,3-dihydro-1-benzofuran-3-amine (PubChem CID 81482097) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is 5-chloro-2-ethyl-N-methoxy-4,6-dimethyl-2,3-dihydro-1-benzofuran-3-amine.

Molecular Properties

Compound Name5-chloro-2-ethyl-N-methoxy-4,6-dimethyl-2,3-dihydro-1-benzofuran-3-amine
PubChem CID81482097
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name5-chloro-2-ethyl-N-methoxy-4,6-dimethyl-2,3-dihydro-1-benzofuran-3-amine
SMILESCCC1Oc2cc(C)c(Cl)c(C)c2C1NOC
InChIInChI=1S/C13H18ClNO2/c1-5-9-13(15-16-4)11-8(3)12(14)7(2)6-10(11)17-9/h6,9,13,15H,5H2,1-4H3
InChIKeyFBCWLMMAJYNHJR-UHFFFAOYSA-N
XLogP3.32
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-ethyl-N-methoxy-4,6-dimethyl-2,3-dihydro-1-benzofuran-3-amine?
The IUPAC name of 5-chloro-2-ethyl-N-methoxy-4,6-dimethyl-2,3-dihydro-1-benzofuran-3-amine (CID 81482097) is 5-chloro-2-ethyl-N-methoxy-4,6-dimethyl-2,3-dihydro-1-benzofuran-3-amine.
What is the SMILES notation for 5-chloro-2-ethyl-N-methoxy-4,6-dimethyl-2,3-dihydro-1-benzofuran-3-amine?
The canonical SMILES for 5-chloro-2-ethyl-N-methoxy-4,6-dimethyl-2,3-dihydro-1-benzofuran-3-amine is CCC1Oc2cc(C)c(Cl)c(C)c2C1NOC.
What is the InChIKey of 5-chloro-2-ethyl-N-methoxy-4,6-dimethyl-2,3-dihydro-1-benzofuran-3-amine?
The InChIKey is FBCWLMMAJYNHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-5-9-13(15-16-4)11-8(3)12(14)7(2)6-10(11)17-9/h6,9,13,15H,5H2,1-4H3.
What are the key properties of 5-chloro-2-ethyl-N-methoxy-4,6-dimethyl-2,3-dihydro-1-benzofuran-3-amine?
5-chloro-2-ethyl-N-methoxy-4,6-dimethyl-2,3-dihydro-1-benzofuran-3-amine has a molecular weight of 255.74 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-ethyl-N-methoxy-4,6-dimethyl-2,3-dihydro-1-benzofuran-3-amine is sourced from PubChem (CID 81482097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).