4-(4-aminoanilino)-3-methoxybenzonitrile

C14H13N3O — CID 104847876

IUPAC4-(4-aminoanilino)-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1Nc1ccc(N)cc1
InChIInChI=1S/C14H13N3O/c1-18-14-8-10(9-15)2-7-13(14)17-12-5-3-11(16)4-6-12/h2-8,17H,16H2,1H3
InChIKeyPYRBQNNAMGRFJU-UHFFFAOYSA-N
MW239.28 g/mol
LogP2.89
Rot. Bonds3

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

4-(4-aminoanilino)-3-methoxybenzonitrile (PubChem CID 104847876) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is 4-(4-aminoanilino)-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-(4-aminoanilino)-3-methoxybenzonitrile
PubChem CID104847876
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Name4-(4-aminoanilino)-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1Nc1ccc(N)cc1
InChIInChI=1S/C14H13N3O/c1-18-14-8-10(9-15)2-7-13(14)17-12-5-3-11(16)4-6-12/h2-8,17H,16H2,1H3
InChIKeyPYRBQNNAMGRFJU-UHFFFAOYSA-N
XLogP2.89
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-diaminoanilino)-3-methoxybenzonitrile
CID 106751142
4-(2-amino-4-methylanilino)-3-methoxybenzonitrile
CID 104847906
4-(4-amino-2,6-difluoroanilino)-3-methoxybenzonitrile
CID 104847878
4-(3-acetyl-4-aminoanilino)-3-methoxybenzonitrile
CID 104847862
4-hydrazinyl-3-methoxybenzonitrile
CID 53404328
ethane;3-methoxy-4-(methylamino)benzonitrile
CID 176701430
4-(2-amino-4,5-dimethoxyanilino)benzonitrile
CID 83001038
4-[(2-amino-3-pyridinyl)amino]-3-methoxybenzonitrile
CID 104847940
4-hydrazinyl-3-methoxybenzonitrile;hydrochloride
CID 53404327
4-[(3-amino-6-methoxy-2-pyridinyl)amino]-3-methoxybenzonitrile
CID 104847934
4-[(6-amino-5-methylpyrimidin-4-yl)amino]-3-methoxybenzonitrile
CID 104850224
4-[(3-amino-6-chloro-2-pyridinyl)amino]-3-methoxybenzonitrile
CID 104847887

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminoanilino)-3-methoxybenzonitrile?
The IUPAC name of 4-(4-aminoanilino)-3-methoxybenzonitrile (CID 104847876) is 4-(4-aminoanilino)-3-methoxybenzonitrile.
What is the SMILES notation for 4-(4-aminoanilino)-3-methoxybenzonitrile?
The canonical SMILES for 4-(4-aminoanilino)-3-methoxybenzonitrile is COc1cc(C#N)ccc1Nc1ccc(N)cc1.
What is the InChIKey of 4-(4-aminoanilino)-3-methoxybenzonitrile?
The InChIKey is PYRBQNNAMGRFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O/c1-18-14-8-10(9-15)2-7-13(14)17-12-5-3-11(16)4-6-12/h2-8,17H,16H2,1H3.
What are the key properties of 4-(4-aminoanilino)-3-methoxybenzonitrile?
4-(4-aminoanilino)-3-methoxybenzonitrile has a molecular weight of 239.28 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminoanilino)-3-methoxybenzonitrile is sourced from PubChem (CID 104847876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).