4-chloro-5-[(3Z)-3-hydrazinylidene-4-methyliminobutyl]-2-methanimidoylaniline

C12H16ClN5 — CID 171644891

IUPAC4-chloro-5-[(3Z)-3-hydrazinylidene-4-methyliminobutyl]-2-methanimidoylaniline
SMILES[H]/N=C/c1cc(Cl)c(CCC(/C=N/C)=N/N)cc1N
InChIInChI=1S/C12H16ClN5/c1-17-7-10(18-16)3-2-8-5-12(15)9(6-14)4-11(8)13/h4-7,14H,2-3,15-16H2,1H3/b14-6+,17-7+,18-10-
InChIKeyUOSXVIGBYKILQG-CYIZNXAUSA-N
MW265.75 g/mol
LogP1.87
Rot. Bonds5

About 4-chloro-5-[(3Z)-3-hydrazinylidene-4-methyliminobutyl]-2-methanimidoylaniline

4-chloro-5-[(3Z)-3-hydrazinylidene-4-methyliminobutyl]-2-methanimidoylaniline (PubChem CID 171644891) has the molecular formula C12H16ClN5 and a molecular weight of 265.75 g/mol. Its IUPAC name is 4-chloro-5-[(3Z)-3-hydrazinylidene-4-methyliminobutyl]-2-methanimidoylaniline.

Molecular Properties

Compound Name4-chloro-5-[(3Z)-3-hydrazinylidene-4-methyliminobutyl]-2-methanimidoylaniline
PubChem CID171644891
Molecular FormulaC12H16ClN5
Molecular Weight265.75 g/mol
Exact Mass265.11
IUPAC Name4-chloro-5-[(3Z)-3-hydrazinylidene-4-methyliminobutyl]-2-methanimidoylaniline
SMILES[H]/N=C/c1cc(Cl)c(CCC(/C=N/C)=N/N)cc1N
InChIInChI=1S/C12H16ClN5/c1-17-7-10(18-16)3-2-8-5-12(15)9(6-14)4-11(8)13/h4-7,14H,2-3,15-16H2,1H3/b14-6+,17-7+,18-10-
InChIKeyUOSXVIGBYKILQG-CYIZNXAUSA-N
XLogP1.87
TPSA100.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.75
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(5-amino-2-chloro-4-methanimidoylphenyl)methyl]pyridin-4-amine
CID 171644695
3-[5-(4-amino-3-methanimidoylphenyl)-2-chloro-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid
CID 89129658
5-amino-4-methanimidoyl-2-methylphenol
CID 164586972
ethane;2-methanimidoylbenzene-1,4-diamine
CID 143170721
2-methanimidoyl-5-propylaniline
CID 143067906
(5-amino-2-chloro-4-methanimidoylphenoxy)-(5-methyl-1,2-oxazol-3-yl)methanediol
CID 171644713
4-chloro-2-methanimidoyl-5-[3-(2H-pyrrol-5-yl)cyclobutyl]aniline
CID 171644743
4-(aminomethyl)-2-methanimidoylaniline;ethane
CID 143089869
2-chloro-6-methanimidoyl-4-methylphenol
CID 143431027
4-amino-N-(3,4-dichlorophenyl)-3-methanimidoylbenzamide
CID 129089974
3-chloro-6-methanimidoyl-2-methylaniline
CID 146551332
5-bromo-3-chloro-2-methanimidoylaniline
CID 142525123

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(3Z)-3-hydrazinylidene-4-methyliminobutyl]-2-methanimidoylaniline?
The IUPAC name of 4-chloro-5-[(3Z)-3-hydrazinylidene-4-methyliminobutyl]-2-methanimidoylaniline (CID 171644891) is 4-chloro-5-[(3Z)-3-hydrazinylidene-4-methyliminobutyl]-2-methanimidoylaniline.
What is the SMILES notation for 4-chloro-5-[(3Z)-3-hydrazinylidene-4-methyliminobutyl]-2-methanimidoylaniline?
The canonical SMILES for 4-chloro-5-[(3Z)-3-hydrazinylidene-4-methyliminobutyl]-2-methanimidoylaniline is [H]/N=C/c1cc(Cl)c(CCC(/C=N/C)=N/N)cc1N.
What is the InChIKey of 4-chloro-5-[(3Z)-3-hydrazinylidene-4-methyliminobutyl]-2-methanimidoylaniline?
The InChIKey is UOSXVIGBYKILQG-CYIZNXAUSA-N. The full InChI is InChI=1S/C12H16ClN5/c1-17-7-10(18-16)3-2-8-5-12(15)9(6-14)4-11(8)13/h4-7,14H,2-3,15-16H2,1H3/b14-6+,17-7+,18-10-.
What are the key properties of 4-chloro-5-[(3Z)-3-hydrazinylidene-4-methyliminobutyl]-2-methanimidoylaniline?
4-chloro-5-[(3Z)-3-hydrazinylidene-4-methyliminobutyl]-2-methanimidoylaniline has a molecular weight of 265.75 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(3Z)-3-hydrazinylidene-4-methyliminobutyl]-2-methanimidoylaniline is sourced from PubChem (CID 171644891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).