1-[4-[(tert-butylamino)methyl]phenyl]imidazole-4,5-dicarbonitrile

C16H17N5 — CID 115944857

IUPAC1-[4-[(tert-butylamino)methyl]phenyl]imidazole-4,5-dicarbonitrile
SMILESCC(C)(C)NCc1ccc(-n2cnc(C#N)c2C#N)cc1
InChIInChI=1S/C16H17N5/c1-16(2,3)20-10-12-4-6-13(7-5-12)21-11-19-14(8-17)15(21)9-18/h4-7,11,20H,10H2,1-3H3
InChIKeyKYANUIFROGBTTK-UHFFFAOYSA-N
MW279.35 g/mol
LogP2.50
Rot. Bonds3

About 1-[4-[(tert-butylamino)methyl]phenyl]imidazole-4,5-dicarbonitrile

1-[4-[(tert-butylamino)methyl]phenyl]imidazole-4,5-dicarbonitrile (PubChem CID 115944857) has the molecular formula C16H17N5 and a molecular weight of 279.35 g/mol. Its IUPAC name is 1-[4-[(tert-butylamino)methyl]phenyl]imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-[4-[(tert-butylamino)methyl]phenyl]imidazole-4,5-dicarbonitrile
PubChem CID115944857
Molecular FormulaC16H17N5
Molecular Weight279.35 g/mol
Exact Mass279.15
IUPAC Name1-[4-[(tert-butylamino)methyl]phenyl]imidazole-4,5-dicarbonitrile
SMILESCC(C)(C)NCc1ccc(-n2cnc(C#N)c2C#N)cc1
InChIInChI=1S/C16H17N5/c1-16(2,3)20-10-12-4-6-13(7-5-12)21-11-19-14(8-17)15(21)9-18/h4-7,11,20H,10H2,1-3H3
InChIKeyKYANUIFROGBTTK-UHFFFAOYSA-N
XLogP2.50
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(1R)-1-aminoethyl]phenyl]imidazole-4,5-dicarbonitrile
CID 113355659
N-[[4-[(tert-butylamino)methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 22251747
1-[4-(aminomethyl)-2-methylphenyl]imidazole-4,5-dicarbonitrile
CID 112595275
1-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]imidazole-4,5-dicarbonitrile
CID 115944840
1-[6-[1-(ethylamino)propyl]-3-pyridinyl]imidazole-4,5-dicarbonitrile
CID 115944749
1-[6-[(1S)-1-aminopropyl]-3-pyridinyl]imidazole-4,5-dicarbonitrile
CID 103940288
N-[[4-[(tert-butylamino)methyl]phenyl]methyl]thiohydroxylamine
CID 155479405
2-methyl-N-[[4-(methylaminomethyl)phenyl]methyl]propan-2-amine
CID 59597807
1-[5-[(tert-butylamino)methyl]-2-pyridinyl]-1,2,4-triazole-3-carbonitrile
CID 80636122
1-[5-[(tert-butylamino)methyl]-2-pyridinyl]imidazole-2-carbonitrile
CID 80636199
methyl 2-amino-5-(4,5-dicyanoimidazol-1-yl)benzoate
CID 115944894
1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]imidazole-4,5-dicarbonitrile
CID 115944874

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(tert-butylamino)methyl]phenyl]imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-[4-[(tert-butylamino)methyl]phenyl]imidazole-4,5-dicarbonitrile (CID 115944857) is 1-[4-[(tert-butylamino)methyl]phenyl]imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-[4-[(tert-butylamino)methyl]phenyl]imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-[4-[(tert-butylamino)methyl]phenyl]imidazole-4,5-dicarbonitrile is CC(C)(C)NCc1ccc(-n2cnc(C#N)c2C#N)cc1.
What is the InChIKey of 1-[4-[(tert-butylamino)methyl]phenyl]imidazole-4,5-dicarbonitrile?
The InChIKey is KYANUIFROGBTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5/c1-16(2,3)20-10-12-4-6-13(7-5-12)21-11-19-14(8-17)15(21)9-18/h4-7,11,20H,10H2,1-3H3.
What are the key properties of 1-[4-[(tert-butylamino)methyl]phenyl]imidazole-4,5-dicarbonitrile?
1-[4-[(tert-butylamino)methyl]phenyl]imidazole-4,5-dicarbonitrile has a molecular weight of 279.35 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(tert-butylamino)methyl]phenyl]imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 115944857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).