4-(3-acetyl-4-aminoanilino)-3-methoxybenzonitrile

C16H15N3O2 — CID 104847862

IUPAC4-(3-acetyl-4-aminoanilino)-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1Nc1ccc(N)c(C(C)=O)c1
InChIInChI=1S/C16H15N3O2/c1-10(20)13-8-12(4-5-14(13)18)19-15-6-3-11(9-17)7-16(15)21-2/h3-8,19H,18H2,1-2H3
InChIKeyBWNKTMGWOGCBNL-UHFFFAOYSA-N
MW281.32 g/mol
LogP3.10
Rot. Bonds4

About 4-(3-acetyl-4-aminoanilino)-3-methoxybenzonitrile

4-(3-acetyl-4-aminoanilino)-3-methoxybenzonitrile (PubChem CID 104847862) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 4-(3-acetyl-4-aminoanilino)-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-(3-acetyl-4-aminoanilino)-3-methoxybenzonitrile
PubChem CID104847862
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Name4-(3-acetyl-4-aminoanilino)-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1Nc1ccc(N)c(C(C)=O)c1
InChIInChI=1S/C16H15N3O2/c1-10(20)13-8-12(4-5-14(13)18)19-15-6-3-11(9-17)7-16(15)21-2/h3-8,19H,18H2,1-2H3
InChIKeyBWNKTMGWOGCBNL-UHFFFAOYSA-N
XLogP3.10
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-diaminoanilino)-3-methoxybenzonitrile
CID 106751142
4-(4-aminoanilino)-3-methoxybenzonitrile
CID 104847876
methyl 2-amino-5-(5-cyano-2-methylanilino)benzoate
CID 62103784
4-acetyl-3-methoxybenzonitrile
CID 70047109
4-amino-N-(4-cyano-2-methoxyphenyl)-3-methylbenzamide
CID 104847820
2-(3-acetyl-4-aminoanilino)-4-chlorobenzonitrile
CID 104612895
4-(2-amino-4-methylanilino)-3-methoxybenzonitrile
CID 104847906
4-(4-acetyl-3-aminoanilino)benzonitrile
CID 104528321
4-[(3-amino-6-methoxy-2-pyridinyl)amino]-3-methoxybenzonitrile
CID 104847934
N-[4-(2-amino-4-cyanoanilino)phenyl]acetamide
CID 82486997
4-hydrazinyl-3-methoxybenzonitrile
CID 53404328
ethane;3-methoxy-4-(methylamino)benzonitrile
CID 176701430

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetyl-4-aminoanilino)-3-methoxybenzonitrile?
The IUPAC name of 4-(3-acetyl-4-aminoanilino)-3-methoxybenzonitrile (CID 104847862) is 4-(3-acetyl-4-aminoanilino)-3-methoxybenzonitrile.
What is the SMILES notation for 4-(3-acetyl-4-aminoanilino)-3-methoxybenzonitrile?
The canonical SMILES for 4-(3-acetyl-4-aminoanilino)-3-methoxybenzonitrile is COc1cc(C#N)ccc1Nc1ccc(N)c(C(C)=O)c1.
What is the InChIKey of 4-(3-acetyl-4-aminoanilino)-3-methoxybenzonitrile?
The InChIKey is BWNKTMGWOGCBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-10(20)13-8-12(4-5-14(13)18)19-15-6-3-11(9-17)7-16(15)21-2/h3-8,19H,18H2,1-2H3.
What are the key properties of 4-(3-acetyl-4-aminoanilino)-3-methoxybenzonitrile?
4-(3-acetyl-4-aminoanilino)-3-methoxybenzonitrile has a molecular weight of 281.32 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetyl-4-aminoanilino)-3-methoxybenzonitrile is sourced from PubChem (CID 104847862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).