2-amino-4,5-diethylbenzonitrile

C11H14N2 — CID 91354331

IUPAC2-amino-4,5-diethylbenzonitrile
SMILESCCc1cc(N)c(C#N)cc1CC
InChIInChI=1S/C11H14N2/c1-3-8-5-10(7-12)11(13)6-9(8)4-2/h5-6H,3-4,13H2,1-2H3
InChIKeyUAELGLZXMUZMKV-UHFFFAOYSA-N
MW174.25 g/mol
LogP2.27
Rot. Bonds2

About 2-amino-4,5-diethylbenzonitrile

2-amino-4,5-diethylbenzonitrile (PubChem CID 91354331) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 2-amino-4,5-diethylbenzonitrile.

Molecular Properties

Compound Name2-amino-4,5-diethylbenzonitrile
PubChem CID91354331
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name2-amino-4,5-diethylbenzonitrile
SMILESCCc1cc(N)c(C#N)cc1CC
InChIInChI=1S/C11H14N2/c1-3-8-5-10(7-12)11(13)6-9(8)4-2/h5-6H,3-4,13H2,1-2H3
InChIKeyUAELGLZXMUZMKV-UHFFFAOYSA-N
XLogP2.27
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 52.27
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

4,5-diethyl-2-propan-2-ylbenzonitrile
CID 71134969
4-amino-2-chloro-5-ethyl-3-methylbenzonitrile
CID 174887191
2-(4-amino-2-bromo-5-cyanophenyl)acetic acid
CID 171013042
2-amino-4-bromo-5-(cyanomethyl)benzonitrile
CID 171012916
2-ethyl-4,5-dimethylbenzonitrile
CID 18728392
4-amino-2,6-diethylbenzonitrile
CID 25067369
5-(4-amino-3-ethylphenyl)-2-methylbenzonitrile
CID 112751669
methyl 2-cyano-4,5-diethylbenzoate
CID 134614015
2-amino-5-ethylsulfanyl-4-methylbenzonitrile
CID 130570159
2-(5-chloro-4-cyano-2-ethylphenyl)acetic acid
CID 131410900
2-amino-5-butanoyl-4-hydroxybenzonitrile
CID 14175572
5-ethyl-2-fluoro-4-(2-methylpropyl)benzonitrile
CID 171515760

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5-diethylbenzonitrile?
The IUPAC name of 2-amino-4,5-diethylbenzonitrile (CID 91354331) is 2-amino-4,5-diethylbenzonitrile.
What is the SMILES notation for 2-amino-4,5-diethylbenzonitrile?
The canonical SMILES for 2-amino-4,5-diethylbenzonitrile is CCc1cc(N)c(C#N)cc1CC.
What is the InChIKey of 2-amino-4,5-diethylbenzonitrile?
The InChIKey is UAELGLZXMUZMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2/c1-3-8-5-10(7-12)11(13)6-9(8)4-2/h5-6H,3-4,13H2,1-2H3.
What are the key properties of 2-amino-4,5-diethylbenzonitrile?
2-amino-4,5-diethylbenzonitrile has a molecular weight of 174.25 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5-diethylbenzonitrile is sourced from PubChem (CID 91354331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).