4-ethenyl-3-N-ethyl-6-methylbenzene-1,3-diamine

C11H16N2 — CID 164587046

IUPAC4-ethenyl-3-N-ethyl-6-methylbenzene-1,3-diamine
SMILESC=Cc1cc(C)c(N)cc1NCC
InChIInChI=1S/C11H16N2/c1-4-9-6-8(3)10(12)7-11(9)13-5-2/h4,6-7,13H,1,5,12H2,2-3H3
InChIKeySGKHYWLLTMIHSW-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.65
Rot. Bonds3

About 4-ethenyl-3-N-ethyl-6-methylbenzene-1,3-diamine

4-ethenyl-3-N-ethyl-6-methylbenzene-1,3-diamine (PubChem CID 164587046) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 4-ethenyl-3-N-ethyl-6-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name4-ethenyl-3-N-ethyl-6-methylbenzene-1,3-diamine
PubChem CID164587046
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name4-ethenyl-3-N-ethyl-6-methylbenzene-1,3-diamine
SMILESC=Cc1cc(C)c(N)cc1NCC
InChIInChI=1S/C11H16N2/c1-4-9-6-8(3)10(12)7-11(9)13-5-2/h4,6-7,13H,1,5,12H2,2-3H3
InChIKeySGKHYWLLTMIHSW-UHFFFAOYSA-N
XLogP2.65
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-3-N-ethyl-6-methylbenzene-1,3-diamine?
The IUPAC name of 4-ethenyl-3-N-ethyl-6-methylbenzene-1,3-diamine (CID 164587046) is 4-ethenyl-3-N-ethyl-6-methylbenzene-1,3-diamine.
What is the SMILES notation for 4-ethenyl-3-N-ethyl-6-methylbenzene-1,3-diamine?
The canonical SMILES for 4-ethenyl-3-N-ethyl-6-methylbenzene-1,3-diamine is C=Cc1cc(C)c(N)cc1NCC.
What is the InChIKey of 4-ethenyl-3-N-ethyl-6-methylbenzene-1,3-diamine?
The InChIKey is SGKHYWLLTMIHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-4-9-6-8(3)10(12)7-11(9)13-5-2/h4,6-7,13H,1,5,12H2,2-3H3.
What are the key properties of 4-ethenyl-3-N-ethyl-6-methylbenzene-1,3-diamine?
4-ethenyl-3-N-ethyl-6-methylbenzene-1,3-diamine has a molecular weight of 176.26 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-3-N-ethyl-6-methylbenzene-1,3-diamine is sourced from PubChem (CID 164587046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).