4-amino-3-methylbenzonitrile

C8H8N2 — CID 7010316

IUPAC4-amino-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1N
InChIInChI=1S/C8H8N2/c1-6-4-7(5-9)2-3-8(6)10/h2-4H,10H2,1H3
InChIKeyMBZDCUMFFPWLTJ-UHFFFAOYSA-N
MW132.17 g/mol
LogP1.45
Rot. Bonds

About 4-amino-3-methylbenzonitrile

4-amino-3-methylbenzonitrile (PubChem CID 7010316) has the molecular formula C8H8N2 and a molecular weight of 132.17 g/mol. Its IUPAC name is 4-amino-3-methylbenzonitrile.

Molecular Properties

Compound Name4-amino-3-methylbenzonitrile
PubChem CID7010316
Molecular FormulaC8H8N2
Molecular Weight132.17 g/mol
Exact Mass132.07
IUPAC Name4-amino-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1N
InChIInChI=1S/C8H8N2/c1-6-4-7(5-9)2-3-8(6)10/h2-4H,10H2,1H3
InChIKeyMBZDCUMFFPWLTJ-UHFFFAOYSA-N
XLogP1.45
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.17
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-iodo-5-methylbenzonitrile;4-amino-3-methylbenzonitrile
CID 69466609
3-amino-4-methylbenzonitrile;ethane
CID 145234513
4-amino-3-(4-bromo-3,5-dimethylanilino)benzonitrile
CID 107571393
3-(2-amino-5-bromoanilino)-4-methylbenzonitrile
CID 65342835
4-amino-3-hydroxybenzonitrile;hydrochloride
CID 57364476
4-[(4-amino-3-methylanilino)methyl]benzonitrile
CID 62268769
4-amino-3-(2,5-dimethylanilino)benzonitrile
CID 104711457
3-methyl-4-(methylamino)benzonitrile
CID 23343732
4-fluoro-3-methylbenzonitrile
CID 2779180
4-amino-3-iodobenzonitrile;hydroiodide
CID 161496000
4-amino-3-(propan-2-ylamino)benzonitrile
CID 104711363
4-amino-N-(2-bromo-4-cyanophenyl)-3-methylbenzenesulfonamide
CID 107796855

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methylbenzonitrile?
The IUPAC name of 4-amino-3-methylbenzonitrile (CID 7010316) is 4-amino-3-methylbenzonitrile.
What is the SMILES notation for 4-amino-3-methylbenzonitrile?
The canonical SMILES for 4-amino-3-methylbenzonitrile is Cc1cc(C#N)ccc1N.
What is the InChIKey of 4-amino-3-methylbenzonitrile?
The InChIKey is MBZDCUMFFPWLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2/c1-6-4-7(5-9)2-3-8(6)10/h2-4H,10H2,1H3.
What are the key properties of 4-amino-3-methylbenzonitrile?
4-amino-3-methylbenzonitrile has a molecular weight of 132.17 g/mol, XLogP of 1.45, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methylbenzonitrile is sourced from PubChem (CID 7010316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).