3-methyl-4-(pentan-2-ylideneamino)benzonitrile

C13H16N2 — CID 153345667

IUPAC3-methyl-4-(pentan-2-ylideneamino)benzonitrile
SMILESCCC/C(C)=N/c1ccc(C#N)cc1C
InChIInChI=1S/C13H16N2/c1-4-5-11(3)15-13-7-6-12(9-14)8-10(13)2/h6-8H,4-5H2,1-3H3/b15-11+
InChIKeyYJSNGTWGNHQOEC-RVDMUPIBSA-N
MW200.28 g/mol
LogP3.76
Rot. Bonds3

About 3-methyl-4-(pentan-2-ylideneamino)benzonitrile

3-methyl-4-(pentan-2-ylideneamino)benzonitrile (PubChem CID 153345667) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 3-methyl-4-(pentan-2-ylideneamino)benzonitrile.

Molecular Properties

Compound Name3-methyl-4-(pentan-2-ylideneamino)benzonitrile
PubChem CID153345667
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name3-methyl-4-(pentan-2-ylideneamino)benzonitrile
SMILESCCC/C(C)=N/c1ccc(C#N)cc1C
InChIInChI=1S/C13H16N2/c1-4-5-11(3)15-13-7-6-12(9-14)8-10(13)2/h6-8H,4-5H2,1-3H3/b15-11+
InChIKeyYJSNGTWGNHQOEC-RVDMUPIBSA-N
XLogP3.76
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-pentan-2-ylideneamino]oxybenzonitrile
CID 139928939
4-[[[6-[N-(4-ethyl-2-methylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-phenylmethylidene]amino]-3-methylbenzonitrile
CID 145156122
4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile
CID 168996806
4-fluoro-3-methylbenzonitrile
CID 2779180
4-amino-3-methylbenzonitrile
CID 7010316
methoxyethane;4-methoxy-3-methylbenzonitrile
CID 142549662
4-(ethylsulfanylmethyl)-3-methylbenzonitrile
CID 114483972
4-(ethoxyamino)-3-methylbenzonitrile
CID 123976068
ethane;3-methyl-4-(trifluoromethyl)benzonitrile
CID 143320070
4-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-3-methylbenzonitrile
CID 114010572
ethyl 2-(4-cyano-2-methylphenoxy)pentanoate
CID 143123219
4-(butylaminomethyl)-3-methylbenzonitrile
CID 114479615

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(pentan-2-ylideneamino)benzonitrile?
The IUPAC name of 3-methyl-4-(pentan-2-ylideneamino)benzonitrile (CID 153345667) is 3-methyl-4-(pentan-2-ylideneamino)benzonitrile.
What is the SMILES notation for 3-methyl-4-(pentan-2-ylideneamino)benzonitrile?
The canonical SMILES for 3-methyl-4-(pentan-2-ylideneamino)benzonitrile is CCC/C(C)=N/c1ccc(C#N)cc1C.
What is the InChIKey of 3-methyl-4-(pentan-2-ylideneamino)benzonitrile?
The InChIKey is YJSNGTWGNHQOEC-RVDMUPIBSA-N. The full InChI is InChI=1S/C13H16N2/c1-4-5-11(3)15-13-7-6-12(9-14)8-10(13)2/h6-8H,4-5H2,1-3H3/b15-11+.
What are the key properties of 3-methyl-4-(pentan-2-ylideneamino)benzonitrile?
3-methyl-4-(pentan-2-ylideneamino)benzonitrile has a molecular weight of 200.28 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(pentan-2-ylideneamino)benzonitrile is sourced from PubChem (CID 153345667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).