3-amino-4-(2,2,3,3-tetramethylbutylamino)benzonitrile

C15H23N3 — CID 115127525

IUPAC3-amino-4-(2,2,3,3-tetramethylbutylamino)benzonitrile
SMILESCC(C)(C)C(C)(C)CNc1ccc(C#N)cc1N
InChIInChI=1S/C15H23N3/c1-14(2,3)15(4,5)10-18-13-7-6-11(9-16)8-12(13)17/h6-8,18H,10,17H2,1-5H3
InChIKeyTZUVLLPMHPIMDK-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.62
Rot. Bonds3

About 3-amino-4-(2,2,3,3-tetramethylbutylamino)benzonitrile

3-amino-4-(2,2,3,3-tetramethylbutylamino)benzonitrile (PubChem CID 115127525) has the molecular formula C15H23N3 and a molecular weight of 245.37 g/mol. Its IUPAC name is 3-amino-4-(2,2,3,3-tetramethylbutylamino)benzonitrile.

Molecular Properties

Compound Name3-amino-4-(2,2,3,3-tetramethylbutylamino)benzonitrile
PubChem CID115127525
Molecular FormulaC15H23N3
Molecular Weight245.37 g/mol
Exact Mass245.19
IUPAC Name3-amino-4-(2,2,3,3-tetramethylbutylamino)benzonitrile
SMILESCC(C)(C)C(C)(C)CNc1ccc(C#N)cc1N
InChIInChI=1S/C15H23N3/c1-14(2,3)15(4,5)10-18-13-7-6-11(9-16)8-12(13)17/h6-8,18H,10,17H2,1-5H3
InChIKeyTZUVLLPMHPIMDK-UHFFFAOYSA-N
XLogP3.62
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.62
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

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CID 115405395
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CID 43518024
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CID 63305745
3-amino-4-(3-methoxypropylamino)benzonitrile
CID 43518151
N-(2-amino-4-cyanophenyl)-2,2-dimethylpropanamide
CID 78965394
5-(2-amino-4-cyanoanilino)pentanamide
CID 106234043
3-amino-4-[(1-hydroxycycloheptyl)methylamino]benzonitrile
CID 65122900
3-amino-4-(2-hydroxypentan-2-ylamino)benzonitrile
CID 123816613
3-amino-4-[(1-propylcyclopropyl)methylamino]benzonitrile
CID 114099212
3-amino-4-[(4-chlorophenyl)methylamino]benzonitrile
CID 43517989
3-amino-4-[(4-fluorophenyl)methylamino]benzonitrile
CID 43518027
ethyl 4-(2-amino-4-cyanoanilino)butanoate
CID 64577491

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2,2,3,3-tetramethylbutylamino)benzonitrile?
The IUPAC name of 3-amino-4-(2,2,3,3-tetramethylbutylamino)benzonitrile (CID 115127525) is 3-amino-4-(2,2,3,3-tetramethylbutylamino)benzonitrile.
What is the SMILES notation for 3-amino-4-(2,2,3,3-tetramethylbutylamino)benzonitrile?
The canonical SMILES for 3-amino-4-(2,2,3,3-tetramethylbutylamino)benzonitrile is CC(C)(C)C(C)(C)CNc1ccc(C#N)cc1N.
What is the InChIKey of 3-amino-4-(2,2,3,3-tetramethylbutylamino)benzonitrile?
The InChIKey is TZUVLLPMHPIMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3/c1-14(2,3)15(4,5)10-18-13-7-6-11(9-16)8-12(13)17/h6-8,18H,10,17H2,1-5H3.
What are the key properties of 3-amino-4-(2,2,3,3-tetramethylbutylamino)benzonitrile?
3-amino-4-(2,2,3,3-tetramethylbutylamino)benzonitrile has a molecular weight of 245.37 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2,2,3,3-tetramethylbutylamino)benzonitrile is sourced from PubChem (CID 115127525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).