4-(3,4-diaminoanilino)-3-methoxybenzonitrile

C14H14N4O — CID 106751142

IUPAC4-(3,4-diaminoanilino)-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1Nc1ccc(N)c(N)c1
InChIInChI=1S/C14H14N4O/c1-19-14-6-9(8-15)2-5-13(14)18-10-3-4-11(16)12(17)7-10/h2-7,18H,16-17H2,1H3
InChIKeyVYWPBTLKZDZKEZ-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.47
Rot. Bonds3

About 4-(3,4-diaminoanilino)-3-methoxybenzonitrile

4-(3,4-diaminoanilino)-3-methoxybenzonitrile (PubChem CID 106751142) has the molecular formula C14H14N4O and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-(3,4-diaminoanilino)-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-(3,4-diaminoanilino)-3-methoxybenzonitrile
PubChem CID106751142
Molecular FormulaC14H14N4O
Molecular Weight254.29 g/mol
Exact Mass254.12
IUPAC Name4-(3,4-diaminoanilino)-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1Nc1ccc(N)c(N)c1
InChIInChI=1S/C14H14N4O/c1-19-14-6-9(8-15)2-5-13(14)18-10-3-4-11(16)12(17)7-10/h2-7,18H,16-17H2,1H3
InChIKeyVYWPBTLKZDZKEZ-UHFFFAOYSA-N
XLogP2.47
TPSA97.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-aminoanilino)-3-methoxybenzonitrile
CID 104847876
4-(3-acetyl-4-aminoanilino)-3-methoxybenzonitrile
CID 104847862
4-(2-amino-4-methylanilino)-3-methoxybenzonitrile
CID 104847906
4-(4-amino-2,6-difluoroanilino)-3-methoxybenzonitrile
CID 104847878
4-[(3-amino-6-methoxy-2-pyridinyl)amino]-3-methoxybenzonitrile
CID 104847934
4-hydrazinyl-3-methoxybenzonitrile
CID 53404328
ethane;3-methoxy-4-(methylamino)benzonitrile
CID 176701430
4-[(3-amino-6-chloro-2-pyridinyl)amino]-3-methoxybenzonitrile
CID 104847887
4-(2-amino-4,5-dimethoxyanilino)benzonitrile
CID 83001038
4-hydrazinyl-3-methoxybenzonitrile;hydrochloride
CID 53404327
4-N-(4-fluoro-2-methoxyphenyl)-2-methoxybenzene-1,4-diamine
CID 55234359
3-bromo-4-(3,4-dimethoxyanilino)benzonitrile
CID 82796843

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-diaminoanilino)-3-methoxybenzonitrile?
The IUPAC name of 4-(3,4-diaminoanilino)-3-methoxybenzonitrile (CID 106751142) is 4-(3,4-diaminoanilino)-3-methoxybenzonitrile.
What is the SMILES notation for 4-(3,4-diaminoanilino)-3-methoxybenzonitrile?
The canonical SMILES for 4-(3,4-diaminoanilino)-3-methoxybenzonitrile is COc1cc(C#N)ccc1Nc1ccc(N)c(N)c1.
What is the InChIKey of 4-(3,4-diaminoanilino)-3-methoxybenzonitrile?
The InChIKey is VYWPBTLKZDZKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O/c1-19-14-6-9(8-15)2-5-13(14)18-10-3-4-11(16)12(17)7-10/h2-7,18H,16-17H2,1H3.
What are the key properties of 4-(3,4-diaminoanilino)-3-methoxybenzonitrile?
4-(3,4-diaminoanilino)-3-methoxybenzonitrile has a molecular weight of 254.29 g/mol, XLogP of 2.47, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-diaminoanilino)-3-methoxybenzonitrile is sourced from PubChem (CID 106751142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).