4-(3-amino-4-methylanilino)benzonitrile

C14H13N3 — CID 62911619

IUPAC4-(3-amino-4-methylanilino)benzonitrile
SMILESCc1ccc(Nc2ccc(C#N)cc2)cc1N
InChIInChI=1S/C14H13N3/c1-10-2-5-13(8-14(10)16)17-12-6-3-11(9-15)4-7-12/h2-8,17H,16H2,1H3
InChIKeyCVRKBOOAPLDEFQ-UHFFFAOYSA-N
MW223.28 g/mol
LogP3.19
Rot. Bonds2

About 4-(3-amino-4-methylanilino)benzonitrile

4-(3-amino-4-methylanilino)benzonitrile (PubChem CID 62911619) has the molecular formula C14H13N3 and a molecular weight of 223.28 g/mol. Its IUPAC name is 4-(3-amino-4-methylanilino)benzonitrile.

Molecular Properties

Compound Name4-(3-amino-4-methylanilino)benzonitrile
PubChem CID62911619
Molecular FormulaC14H13N3
Molecular Weight223.28 g/mol
Exact Mass223.11
IUPAC Name4-(3-amino-4-methylanilino)benzonitrile
SMILESCc1ccc(Nc2ccc(C#N)cc2)cc1N
InChIInChI=1S/C14H13N3/c1-10-2-5-13(8-14(10)16)17-12-6-3-11(9-15)4-7-12/h2-8,17H,16H2,1H3
InChIKeyCVRKBOOAPLDEFQ-UHFFFAOYSA-N
XLogP3.19
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-methylbenzonitrile;ethane
CID 145234513
4-(5-amino-2-methylanilino)benzonitrile
CID 62588662
4-[(4-amino-5-methyl-2-pyridinyl)amino]benzonitrile
CID 83266611
4-(4-acetyl-3-aminoanilino)benzonitrile
CID 104528321
5-(4-cyanoanilino)-2-methylbenzoic acid
CID 63652832
1-N-(4-methoxyphenyl)-4-methylbenzene-1,3-diamine
CID 55130746
N-(3-amino-4-methylphenyl)-4-cyano-2-methylbenzenesulfonamide
CID 106996459
4-amino-3-methylbenzonitrile
CID 7010316
2-amino-4-[3-(dimethylamino)-4-methylanilino]benzonitrile
CID 115376212
4-(2,4-dimethylanilino)benzonitrile
CID 29269980
1-N-(3-bromo-5-methylphenyl)-4-methylbenzene-1,3-diamine
CID 107581891
1-N-(3,4-dimethoxyphenyl)-4-methylbenzene-1,3-diamine
CID 62911783

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-4-methylanilino)benzonitrile?
The IUPAC name of 4-(3-amino-4-methylanilino)benzonitrile (CID 62911619) is 4-(3-amino-4-methylanilino)benzonitrile.
What is the SMILES notation for 4-(3-amino-4-methylanilino)benzonitrile?
The canonical SMILES for 4-(3-amino-4-methylanilino)benzonitrile is Cc1ccc(Nc2ccc(C#N)cc2)cc1N.
What is the InChIKey of 4-(3-amino-4-methylanilino)benzonitrile?
The InChIKey is CVRKBOOAPLDEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3/c1-10-2-5-13(8-14(10)16)17-12-6-3-11(9-15)4-7-12/h2-8,17H,16H2,1H3.
What are the key properties of 4-(3-amino-4-methylanilino)benzonitrile?
4-(3-amino-4-methylanilino)benzonitrile has a molecular weight of 223.28 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-4-methylanilino)benzonitrile is sourced from PubChem (CID 62911619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).