3-chloro-2-methanimidoyl-4-methylaniline

C8H9ClN2 — CID 89070323

IUPAC3-chloro-2-methanimidoyl-4-methylaniline
SMILES[H]/N=C/c1c(N)ccc(C)c1Cl
InChIInChI=1S/C8H9ClN2/c1-5-2-3-7(11)6(4-10)8(5)9/h2-4,10H,11H2,1H3/b10-4+
InChIKeyYIQNWMMWENSXOE-ONNFQVAWSA-N
MW168.63 g/mol
LogP2.23
Rot. Bonds1

About 3-chloro-2-methanimidoyl-4-methylaniline

3-chloro-2-methanimidoyl-4-methylaniline (PubChem CID 89070323) has the molecular formula C8H9ClN2 and a molecular weight of 168.63 g/mol. Its IUPAC name is 3-chloro-2-methanimidoyl-4-methylaniline.

Molecular Properties

Compound Name3-chloro-2-methanimidoyl-4-methylaniline
PubChem CID89070323
Molecular FormulaC8H9ClN2
Molecular Weight168.63 g/mol
Exact Mass168.05
IUPAC Name3-chloro-2-methanimidoyl-4-methylaniline
SMILES[H]/N=C/c1c(N)ccc(C)c1Cl
InChIInChI=1S/C8H9ClN2/c1-5-2-3-7(11)6(4-10)8(5)9/h2-4,10H,11H2,1H3/b10-4+
InChIKeyYIQNWMMWENSXOE-ONNFQVAWSA-N
XLogP2.23
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.63
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methanimidoyl-4-methylaniline?
The IUPAC name of 3-chloro-2-methanimidoyl-4-methylaniline (CID 89070323) is 3-chloro-2-methanimidoyl-4-methylaniline.
What is the SMILES notation for 3-chloro-2-methanimidoyl-4-methylaniline?
The canonical SMILES for 3-chloro-2-methanimidoyl-4-methylaniline is [H]/N=C/c1c(N)ccc(C)c1Cl.
What is the InChIKey of 3-chloro-2-methanimidoyl-4-methylaniline?
The InChIKey is YIQNWMMWENSXOE-ONNFQVAWSA-N. The full InChI is InChI=1S/C8H9ClN2/c1-5-2-3-7(11)6(4-10)8(5)9/h2-4,10H,11H2,1H3/b10-4+.
What are the key properties of 3-chloro-2-methanimidoyl-4-methylaniline?
3-chloro-2-methanimidoyl-4-methylaniline has a molecular weight of 168.63 g/mol, XLogP of 2.23, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methanimidoyl-4-methylaniline is sourced from PubChem (CID 89070323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).