3-(3-chlorophenoxy)-4-(3-iminobutylideneamino)aniline

C16H16ClN3O — CID 123868846

IUPAC3-(3-chlorophenoxy)-4-(3-iminobutylideneamino)aniline
SMILES[H]/N=C(\C)C/C=N/c1ccc(N)cc1Oc1cccc(Cl)c1
InChIInChI=1S/C16H16ClN3O/c1-11(18)7-8-20-15-6-5-13(19)10-16(15)21-14-4-2-3-12(17)9-14/h2-6,8-10,18H,7,19H2,1H3/b18-11+,20-8+
InChIKeyZKOLPLDFNNONND-AFNFVQGASA-N
MW301.78 g/mol
LogP4.85
Rot. Bonds5

About 3-(3-chlorophenoxy)-4-(3-iminobutylideneamino)aniline

3-(3-chlorophenoxy)-4-(3-iminobutylideneamino)aniline (PubChem CID 123868846) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is 3-(3-chlorophenoxy)-4-(3-iminobutylideneamino)aniline.

Molecular Properties

Compound Name3-(3-chlorophenoxy)-4-(3-iminobutylideneamino)aniline
PubChem CID123868846
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name3-(3-chlorophenoxy)-4-(3-iminobutylideneamino)aniline
SMILES[H]/N=C(\C)C/C=N/c1ccc(N)cc1Oc1cccc(Cl)c1
InChIInChI=1S/C16H16ClN3O/c1-11(18)7-8-20-15-6-5-13(19)10-16(15)21-14-4-2-3-12(17)9-14/h2-6,8-10,18H,7,19H2,1H3/b18-11+,20-8+
InChIKeyZKOLPLDFNNONND-AFNFVQGASA-N
XLogP4.85
TPSA71.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 54.85
H-Bond Donors ≤ 52
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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Related Compounds

3-(3-fluorophenoxy)-4-(3-iminobutylideneamino)aniline
CID 123560490
methyl 4-amino-2-(3-chlorophenoxy)benzoate
CID 71517872
1-[3-amino-4-(3-chlorophenoxy)phenyl]ethanone
CID 82133162
2-(3-chlorophenoxy)-5-methylbenzenecarboximidamide
CID 107930685
3-(3-chlorophenoxy)-4-(2,4-dimethylazet-1-ium-1-yl)aniline
CID 123936350
4-chloro-2-(3-ethoxyphenoxy)benzenecarboximidamide
CID 63094214
5-bromo-2-(3-chlorophenoxy)benzenecarboximidamide
CID 114893186
1,2-dichloro-3-(3-chlorophenoxy)benzene
CID 72941852
5-chloro-2-(3-chlorophenoxy)benzenecarbothioamide
CID 63520511
methyl 4-(3-chlorophenoxy)benzenecarboximidate
CID 82302479
1,2,3-trichloro-4-(3-chlorophenoxy)benzene
CID 23274712
3-(3-chlorophenoxy)-5-methoxyaniline
CID 80748712

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenoxy)-4-(3-iminobutylideneamino)aniline?
The IUPAC name of 3-(3-chlorophenoxy)-4-(3-iminobutylideneamino)aniline (CID 123868846) is 3-(3-chlorophenoxy)-4-(3-iminobutylideneamino)aniline.
What is the SMILES notation for 3-(3-chlorophenoxy)-4-(3-iminobutylideneamino)aniline?
The canonical SMILES for 3-(3-chlorophenoxy)-4-(3-iminobutylideneamino)aniline is [H]/N=C(\C)C/C=N/c1ccc(N)cc1Oc1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenoxy)-4-(3-iminobutylideneamino)aniline?
The InChIKey is ZKOLPLDFNNONND-AFNFVQGASA-N. The full InChI is InChI=1S/C16H16ClN3O/c1-11(18)7-8-20-15-6-5-13(19)10-16(15)21-14-4-2-3-12(17)9-14/h2-6,8-10,18H,7,19H2,1H3/b18-11+,20-8+.
What are the key properties of 3-(3-chlorophenoxy)-4-(3-iminobutylideneamino)aniline?
3-(3-chlorophenoxy)-4-(3-iminobutylideneamino)aniline has a molecular weight of 301.78 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenoxy)-4-(3-iminobutylideneamino)aniline is sourced from PubChem (CID 123868846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).