2-chloro-3-methanimidoyl-1-N-methylbenzene-1,4-diamine

C8H10ClN3 — CID 134297751

IUPAC2-chloro-3-methanimidoyl-1-N-methylbenzene-1,4-diamine
SMILES[H]/N=C/c1c(N)ccc(NC)c1Cl
InChIInChI=1S/C8H10ClN3/c1-12-7-3-2-6(11)5(4-10)8(7)9/h2-4,10,12H,11H2,1H3/b10-4+
InChIKeyYFCIPSBQSWIHDX-ONNFQVAWSA-N
MW183.64 g/mol
LogP1.96
Rot. Bonds2

About 2-chloro-3-methanimidoyl-1-N-methylbenzene-1,4-diamine

2-chloro-3-methanimidoyl-1-N-methylbenzene-1,4-diamine (PubChem CID 134297751) has the molecular formula C8H10ClN3 and a molecular weight of 183.64 g/mol. Its IUPAC name is 2-chloro-3-methanimidoyl-1-N-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-3-methanimidoyl-1-N-methylbenzene-1,4-diamine
PubChem CID134297751
Molecular FormulaC8H10ClN3
Molecular Weight183.64 g/mol
Exact Mass183.06
IUPAC Name2-chloro-3-methanimidoyl-1-N-methylbenzene-1,4-diamine
SMILES[H]/N=C/c1c(N)ccc(NC)c1Cl
InChIInChI=1S/C8H10ClN3/c1-12-7-3-2-6(11)5(4-10)8(7)9/h2-4,10,12H,11H2,1H3/b10-4+
InChIKeyYFCIPSBQSWIHDX-ONNFQVAWSA-N
XLogP1.96
TPSA61.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.64
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-methanimidoyl-4-methylaniline
CID 89070323
2-methanimidoylbenzene-1,3-diamine
CID 88563224
1-(4-amino-3-methanimidoyl-2-methylanilino)ethenethiol
CID 134297782
2-chloro-1-N-[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-methanimidoylbenzene-1,4-diamine
CID 167157721
N-[3-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1,3,4-thiadiazol-2-yl]-4-chlorophenyl]acetamide
CID 145146541
5-chloro-2-methanimidoyl-3-[4-(methylamino)phenyl]aniline
CID 121326587
4-methanimidoyl-3-N,6-dimethylbenzene-1,3-diamine
CID 146283933
N-[3-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1,3,4-thiadiazol-2-yl]-5-[(dimethylamino)methyl]phenyl]acetamide
CID 145146558
2-iodo-4-methanimidoyl-3-N-methylbenzene-1,3-diamine
CID 146622314
4-(3-amino-5-chloro-2-methanimidoylphenyl)-N-methylpyridin-2-amine
CID 121326283
2-methanimidoyl-3-methylaniline;molecular hydrogen;hydroiodide
CID 145060284
methyl 2-[2-fluoro-3-methanimidoyl-4-(methylamino)anilino]propanoate
CID 177358964

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methanimidoyl-1-N-methylbenzene-1,4-diamine?
The IUPAC name of 2-chloro-3-methanimidoyl-1-N-methylbenzene-1,4-diamine (CID 134297751) is 2-chloro-3-methanimidoyl-1-N-methylbenzene-1,4-diamine.
What is the SMILES notation for 2-chloro-3-methanimidoyl-1-N-methylbenzene-1,4-diamine?
The canonical SMILES for 2-chloro-3-methanimidoyl-1-N-methylbenzene-1,4-diamine is [H]/N=C/c1c(N)ccc(NC)c1Cl.
What is the InChIKey of 2-chloro-3-methanimidoyl-1-N-methylbenzene-1,4-diamine?
The InChIKey is YFCIPSBQSWIHDX-ONNFQVAWSA-N. The full InChI is InChI=1S/C8H10ClN3/c1-12-7-3-2-6(11)5(4-10)8(7)9/h2-4,10,12H,11H2,1H3/b10-4+.
What are the key properties of 2-chloro-3-methanimidoyl-1-N-methylbenzene-1,4-diamine?
2-chloro-3-methanimidoyl-1-N-methylbenzene-1,4-diamine has a molecular weight of 183.64 g/mol, XLogP of 1.96, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methanimidoyl-1-N-methylbenzene-1,4-diamine is sourced from PubChem (CID 134297751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).