4-chloro-3-(2-iminoethanimidoyl)aniline;methanamine

C9H13ClN4 — CID 176940665

IUPAC4-chloro-3-(2-iminoethanimidoyl)aniline;methanamine
SMILESCN.[H]/N=C(\C=N\[H])c1cc(N)ccc1Cl
InChIInChI=1S/C8H8ClN3.CH5N/c9-7-2-1-5(11)3-6(7)8(12)4-10;1-2/h1-4,10,12H,11H2;2H2,1H3/b10-4+,12-8+;
InChIKeyPTKVCQPXSODFSF-DUAWSHMSSA-N
MW212.68 g/mol
LogP1.51
Rot. Bonds2

About 4-chloro-3-(2-iminoethanimidoyl)aniline;methanamine

4-chloro-3-(2-iminoethanimidoyl)aniline;methanamine (PubChem CID 176940665) has the molecular formula C9H13ClN4 and a molecular weight of 212.68 g/mol. Its IUPAC name is 4-chloro-3-(2-iminoethanimidoyl)aniline;methanamine.

Molecular Properties

Compound Name4-chloro-3-(2-iminoethanimidoyl)aniline;methanamine
PubChem CID176940665
Molecular FormulaC9H13ClN4
Molecular Weight212.68 g/mol
Exact Mass212.08
IUPAC Name4-chloro-3-(2-iminoethanimidoyl)aniline;methanamine
SMILESCN.[H]/N=C(\C=N\[H])c1cc(N)ccc1Cl
InChIInChI=1S/C8H8ClN3.CH5N/c9-7-2-1-5(11)3-6(7)8(12)4-10;1-2/h1-4,10,12H,11H2;2H2,1H3/b10-4+,12-8+;
InChIKeyPTKVCQPXSODFSF-DUAWSHMSSA-N
XLogP1.51
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 4-chloro-3-(2-iminoethanimidoyl)aniline;methanamine?
The IUPAC name of 4-chloro-3-(2-iminoethanimidoyl)aniline;methanamine (CID 176940665) is 4-chloro-3-(2-iminoethanimidoyl)aniline;methanamine.
What is the SMILES notation for 4-chloro-3-(2-iminoethanimidoyl)aniline;methanamine?
The canonical SMILES for 4-chloro-3-(2-iminoethanimidoyl)aniline;methanamine is CN.[H]/N=C(\C=N\[H])c1cc(N)ccc1Cl.
What is the InChIKey of 4-chloro-3-(2-iminoethanimidoyl)aniline;methanamine?
The InChIKey is PTKVCQPXSODFSF-DUAWSHMSSA-N. The full InChI is InChI=1S/C8H8ClN3.CH5N/c9-7-2-1-5(11)3-6(7)8(12)4-10;1-2/h1-4,10,12H,11H2;2H2,1H3/b10-4+,12-8+;.
What are the key properties of 4-chloro-3-(2-iminoethanimidoyl)aniline;methanamine?
4-chloro-3-(2-iminoethanimidoyl)aniline;methanamine has a molecular weight of 212.68 g/mol, XLogP of 1.51, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2-iminoethanimidoyl)aniline;methanamine is sourced from PubChem (CID 176940665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).