2-chloro-4-ethyl-6-ethynylaniline

C10H10ClN — CID 89173781

IUPAC2-chloro-4-ethyl-6-ethynylaniline
SMILESC#Cc1cc(CC)cc(Cl)c1N
InChIInChI=1S/C10H10ClN/c1-3-7-5-8(4-2)10(12)9(11)6-7/h2,5-6H,3,12H2,1H3
InChIKeyHHJFJRUNPDWGAD-UHFFFAOYSA-N
MW179.65 g/mol
LogP2.47
Rot. Bonds1

About 2-chloro-4-ethyl-6-ethynylaniline

2-chloro-4-ethyl-6-ethynylaniline (PubChem CID 89173781) has the molecular formula C10H10ClN and a molecular weight of 179.65 g/mol. Its IUPAC name is 2-chloro-4-ethyl-6-ethynylaniline.

Molecular Properties

Compound Name2-chloro-4-ethyl-6-ethynylaniline
PubChem CID89173781
Molecular FormulaC10H10ClN
Molecular Weight179.65 g/mol
Exact Mass179.05
IUPAC Name2-chloro-4-ethyl-6-ethynylaniline
SMILESC#Cc1cc(CC)cc(Cl)c1N
InChIInChI=1S/C10H10ClN/c1-3-7-5-8(4-2)10(12)9(11)6-7/h2,5-6H,3,12H2,1H3
InChIKeyHHJFJRUNPDWGAD-UHFFFAOYSA-N
XLogP2.47
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.65
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-ethyl-6-ethynylaniline?
The IUPAC name of 2-chloro-4-ethyl-6-ethynylaniline (CID 89173781) is 2-chloro-4-ethyl-6-ethynylaniline.
What is the SMILES notation for 2-chloro-4-ethyl-6-ethynylaniline?
The canonical SMILES for 2-chloro-4-ethyl-6-ethynylaniline is C#Cc1cc(CC)cc(Cl)c1N.
What is the InChIKey of 2-chloro-4-ethyl-6-ethynylaniline?
The InChIKey is HHJFJRUNPDWGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN/c1-3-7-5-8(4-2)10(12)9(11)6-7/h2,5-6H,3,12H2,1H3.
What are the key properties of 2-chloro-4-ethyl-6-ethynylaniline?
2-chloro-4-ethyl-6-ethynylaniline has a molecular weight of 179.65 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-ethyl-6-ethynylaniline is sourced from PubChem (CID 89173781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).