3-amino-4-methylbenzonitrile;ethane

C10H14N2 — CID 145234513

IUPAC3-amino-4-methylbenzonitrile;ethane
SMILESCC.Cc1ccc(C#N)cc1N
InChIInChI=1S/C8H8N2.C2H6/c1-6-2-3-7(5-9)4-8(6)10;1-2/h2-4H,10H2,1H3;1-2H3
InChIKeyDHMJZPMDBVROFV-UHFFFAOYSA-N
MW162.24 g/mol
LogP2.48
Rot. Bonds

About 3-amino-4-methylbenzonitrile;ethane

3-amino-4-methylbenzonitrile;ethane (PubChem CID 145234513) has the molecular formula C10H14N2 and a molecular weight of 162.24 g/mol. Its IUPAC name is 3-amino-4-methylbenzonitrile;ethane.

Molecular Properties

Compound Name3-amino-4-methylbenzonitrile;ethane
PubChem CID145234513
Molecular FormulaC10H14N2
Molecular Weight162.24 g/mol
Exact Mass162.12
IUPAC Name3-amino-4-methylbenzonitrile;ethane
SMILESCC.Cc1ccc(C#N)cc1N
InChIInChI=1S/C8H8N2.C2H6/c1-6-2-3-7(5-9)4-8(6)10;1-2/h2-4H,10H2,1H3;1-2H3
InChIKeyDHMJZPMDBVROFV-UHFFFAOYSA-N
XLogP2.48
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.24
LogP ≤ 52.48
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-methylbenzonitrile
CID 7010316
4-(3-amino-4-methylanilino)benzonitrile
CID 62911619
5-[4-(3-amino-4-methylphenyl)buta-1,3-diynyl]-2-methylaniline
CID 139881243
4-methylbenzene-1,3-dicarbonitrile
CID 10080505
4-amino-3-iodo-5-methylbenzonitrile;4-amino-3-methylbenzonitrile
CID 69466609
N-(3-amino-4-methylphenyl)-4-cyano-2-methylbenzenesulfonamide
CID 106996459
3-aminooxy-4-methylbenzonitrile
CID 130500377
3-amino-4-(2-methylanilino)benzonitrile
CID 43518137
3-amino-4-(2,3,5,6-tetramethylanilino)benzonitrile
CID 115127368
4-amino-3-hydroxybenzonitrile;hydrochloride
CID 57364476
3-[(4-amino-5-methyl-2-pyridinyl)amino]-4-methylbenzonitrile
CID 83266542
4-amino-3-(2,5-dimethylanilino)benzonitrile
CID 104711457

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methylbenzonitrile;ethane?
The IUPAC name of 3-amino-4-methylbenzonitrile;ethane (CID 145234513) is 3-amino-4-methylbenzonitrile;ethane.
What is the SMILES notation for 3-amino-4-methylbenzonitrile;ethane?
The canonical SMILES for 3-amino-4-methylbenzonitrile;ethane is CC.Cc1ccc(C#N)cc1N.
What is the InChIKey of 3-amino-4-methylbenzonitrile;ethane?
The InChIKey is DHMJZPMDBVROFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2.C2H6/c1-6-2-3-7(5-9)4-8(6)10;1-2/h2-4H,10H2,1H3;1-2H3.
What are the key properties of 3-amino-4-methylbenzonitrile;ethane?
3-amino-4-methylbenzonitrile;ethane has a molecular weight of 162.24 g/mol, XLogP of 2.48, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methylbenzonitrile;ethane is sourced from PubChem (CID 145234513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).